Showing NP-Card for Cephaibol C (NP0003668)
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:51:26 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:47:03 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003668 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cephaibol C | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cephaibol C is found in Acremonium tubakii and Acremonium tubakii DSM 12774. Based on a literature review very few articles have been published on N-(1-{4-hydroxy-2-[(1-{2-[(1-hydroxy-3-phenylpropan-2-yl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl}-2-methyl-1-oxopropan-2-yl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl}-2-methyl-1-oxopropan-2-yl)-2-({hydroxy[4-hydroxy-1-(2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-phenylpropylidene}amino)-2-methylpropylidene]amino}-2-methylpropylidene)amino]-2-methylpropylidene}amino)-2-methylpropylidene]amino}ethylidene)amino]-4-methylpentylidene}amino)-2-methylbutylidene]amino}-2-methylpropanoyl)pyrrolidin-2-yl]methylidene}amino)pentanediimidic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003668 (Cephaibol C)
Mrv1652307012117473D
243247 0 0 0 0 999 V2000
-0.1019 1.1879 3.6933 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5412 0.1720 2.8200 C 0 0 1 0 0 0 0 0 0 0 0 0
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118243 1 0 0 0 0
M END
3D MOL for NP0003668 (Cephaibol C)
RDKit 3D
243247 0 0 0 0 0 0 0 0999 V2000
-0.1019 1.1879 3.6933 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0003668 (Cephaibol C)
Mrv1652307012117473D
243247 0 0 0 0 999 V2000
-0.1019 1.1879 3.6933 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5412 0.1720 2.8200 C 0 0 1 0 0 0 0 0 0 0 0 0
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12.4417 5.7107 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2414 4.6911 -1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9151 3.5605 0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8879 4.6593 1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7419 2.7795 1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3223 0.1308 1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1740 -1.9585 0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5983 -2.2562 1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5745 -3.0110 -0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8902 -0.4824 -1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6467 -1.7884 -1.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1677 -0.0601 -1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8735 -2.6321 -1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9057 -3.6114 -0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9775 -4.1900 -0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2584 -2.7404 -1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5672 -2.1866 0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5262 -3.1713 1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6095 -1.0591 1.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4919 0.9239 1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
18.3028 1.8599 -1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3876 2.8646 -0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6880 4.0907 -0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5652 3.0807 1.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
19.9878 3.6083 -0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
19.7480 3.2015 1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
21.1294 2.2509 -2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
23.0559 0.7318 -2.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
23.8948 -0.6100 -0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
22.7664 -0.4090 1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
20.8438 1.0956 2.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
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8 9 1 0 0 0 0
9 10 1 0 0 0 0
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10 12 1 0 0 0 0
8 13 1 0 0 0 0
13 14 1 0 0 0 0
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18 19 2 0 0 0 0
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29 30 1 0 0 0 0
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32 30 1 1 0 0 0
32 33 1 0 0 0 0
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36 37 2 0 0 0 0
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41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
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48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
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52 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 2 0 0 0 0
3 56 1 6 0 0 0
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56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
59 62 1 6 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
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66 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
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70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
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76 77 1 0 0 0 0
76 78 2 0 0 0 0
73 79 1 0 0 0 0
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81 82 1 0 0 0 0
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82 85 1 1 0 0 0
85 86 2 0 0 0 0
85 87 1 0 0 0 0
87 88 1 0 0 0 0
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92 93 1 0 0 0 0
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99100 2 0 0 0 0
99101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
106107 2 0 0 0 0
106108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
109112 1 0 0 0 0
112113 1 0 0 0 0
113114 2 0 0 0 0
114115 1 0 0 0 0
115116 2 0 0 0 0
116117 1 0 0 0 0
117118 2 0 0 0 0
51 46 1 0 0 0 0
69 64 1 0 0 0 0
92 87 1 0 0 0 0
105101 1 0 0 0 0
118113 1 0 0 0 0
1119 1 0 0 0 0
1120 1 0 0 0 0
1121 1 0 0 0 0
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5127 1 0 0 0 0
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11133 1 0 0 0 0
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12135 1 0 0 0 0
12136 1 0 0 0 0
12137 1 0 0 0 0
13138 1 0 0 0 0
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16140 1 0 0 0 0
17141 1 0 0 0 0
21142 1 0 0 0 0
21143 1 0 0 0 0
21144 1 0 0 0 0
22145 1 0 0 0 0
22146 1 0 0 0 0
22147 1 0 0 0 0
23148 1 0 0 0 0
27149 1 0 0 0 0
27150 1 0 0 0 0
27151 1 0 0 0 0
28152 1 0 0 0 0
28153 1 0 0 0 0
28154 1 0 0 0 0
29155 1 0 0 0 0
33156 1 0 0 0 0
33157 1 0 0 0 0
33158 1 0 0 0 0
34159 1 0 0 0 0
34160 1 0 0 0 0
34161 1 0 0 0 0
35162 1 0 0 0 0
39163 1 0 0 0 0
39164 1 0 0 0 0
39165 1 0 0 0 0
40166 1 0 0 0 0
40167 1 0 0 0 0
40168 1 0 0 0 0
41169 1 0 0 0 0
44170 1 1 0 0 0
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45172 1 0 0 0 0
47173 1 0 0 0 0
48174 1 0 0 0 0
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50176 1 0 0 0 0
51177 1 0 0 0 0
52178 1 0 0 0 0
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54181 1 0 0 0 0
58182 1 0 0 0 0
60183 1 0 0 0 0
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61186 1 0 0 0 0
61187 1 0 0 0 0
61188 1 0 0 0 0
65189 1 0 0 0 0
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110235 1 0 0 0 0
111236 1 0 0 0 0
112237 1 0 0 0 0
112238 1 0 0 0 0
114239 1 0 0 0 0
115240 1 0 0 0 0
116241 1 0 0 0 0
117242 1 0 0 0 0
118243 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003668
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)C(N([H])C(=O)[C@]2([H])N(C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]3([H])N(C(=O)C(N([H])C(=O)[C@@](N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C4=C([H])C([H])=C([H])C([H])=C4[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C3([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C2([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C81H125N17O20/c1-20-81(19,91-62(107)53(36-45(2)3)86-59(104)41-83-66(111)74(5,6)92-68(113)76(9,10)94-69(114)77(11,12)93-67(112)75(7,8)88-61(106)54(84-46(4)100)38-48-30-25-22-26-31-48)70(115)95-80(17,18)73(118)97-42-50(101)39-56(97)64(109)87-52(33-34-58(82)103)60(105)89-79(15,16)72(117)98-43-51(102)40-57(98)65(110)90-78(13,14)71(116)96-35-27-32-55(96)63(108)85-49(44-99)37-47-28-23-21-24-29-47/h21-26,28-31,45,49-57,99,101-102H,20,27,32-44H2,1-19H3,(H2,82,103)(H,83,111)(H,84,100)(H,85,108)(H,86,104)(H,87,109)(H,88,106)(H,89,105)(H,90,110)(H,91,107)(H,92,113)(H,93,112)(H,94,114)(H,95,115)/t49-,50-,51-,52-,53-,54-,55+,56-,57-,81-/m1/s1
> <INCHI_KEY>
GXDCOMRETADJBG-UHFFFAOYSA-N
> <FORMULA>
C81H125N17O20
> <MOLECULAR_WEIGHT>
1656.99
> <EXACT_MASS>
1655.928679493
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
243
> <JCHEM_AVERAGE_POLARIZABILITY>
178.12562534043133
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-{[(2R,4R)-1-{2-[(2R)-2-[(2R)-2-(2-{2-[2-(2-{2-[(2R)-2-acetamido-3-phenylpropanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanamido]-2-methylpropanamido}acetamido)-4-methylpentanamido]-2-methylbutanamido]-2-methylpropanoyl}-4-hydroxypyrrolidin-2-yl]formamido}-N-{1-[(2R,4R)-4-hydroxy-2-({1-[(2S)-2-{[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}pentanediamide
> <JCHEM_LOGP>
-3.782767888999995
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.738597217775435
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.353557093163579
> <JCHEM_POLAR_SURFACE_AREA>
543.0099999999999
> <JCHEM_REFRACTIVITY>
428.4985000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(2R,4R)-1-{2-[(2R)-2-[(2R)-2-(2-{2-[2-(2-{2-[(2R)-2-acetamido-3-phenylpropanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanamido]-2-methylpropanamido}acetamido)-4-methylpentanamido]-2-methylbutanamido]-2-methylpropanoyl}-4-hydroxypyrrolidin-2-yl]formamido}-N-{1-[(2R,4R)-4-hydroxy-2-({1-[(2S)-2-{[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003668 (Cephaibol C)
RDKit 3D
243247 0 0 0 0 0 0 0 0999 V2000
-0.1019 1.1879 3.6933 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5412 0.1720 2.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4633 -0.6660 2.0108 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3643 -1.4254 2.9921 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2783 0.2740 1.3026 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3730 -0.1043 0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5652 -1.3437 0.3635 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2866 0.7845 -0.2211 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9171 1.2542 -1.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6930 0.3310 -2.6654 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5861 -0.6562 -2.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4987 1.2045 -3.9219 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6525 0.2376 -0.1389 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6590 0.8771 0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2779 1.9750 1.1883 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0392 0.4264 0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4145 -0.7835 0.1715 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6762 -1.4108 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5817 -0.9956 1.0994 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9420 -2.6658 -0.4346 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9020 -2.3184 -1.9307 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7929 -3.6558 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1584 -3.2683 -0.1343 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.4566 -2.8697 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6011 -1.5829 -0.4542 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7100 -3.4608 0.2766 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.1634 -2.9398 1.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6699 -4.9480 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7785 -3.0473 -0.6498 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.1171 -3.2811 -0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.5326 -3.8459 0.6975 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.2230 -2.8891 -1.2954 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.6787 -2.0260 -2.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.8381 -4.1185 -1.9246 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.2483 -2.1625 -0.5424 N 0 0 0 0 0 0 0 0 0 0 0 0
-16.9109 -0.9675 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7311 -0.5394 0.0402 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.8832 -0.1478 0.8663 C 0 0 1 0 0 0 0 0 0 0 0 0
-19.2737 -0.2852 0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.8823 -0.5711 2.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.4309 1.2315 0.8641 N 0 0 0 0 0 0 0 0 0 0 0 0
-18.0976 2.3380 1.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.2190 2.2308 1.9767 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.4684 3.6737 1.2876 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.2074 4.0244 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.5146 4.0712 -0.9241 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.0148 2.9668 -1.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.2539 3.0563 -2.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.8366 4.2797 -2.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.3414 5.4020 -1.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.1387 5.3248 -0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.3923 4.6427 1.8289 N 0 0 0 0 0 0 0 0 0 0 0 0
-18.0715 5.6177 2.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.1611 6.5575 3.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.9084 5.7103 3.2666 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2679 -1.6595 1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4964 -1.4538 0.0096 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7396 -2.8871 1.7588 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4810 -3.8533 0.9563 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7060 -4.3240 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8543 -5.0126 1.8437 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7466 -3.2178 0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8656 -1.9948 0.8592 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7361 -3.7992 -0.3108 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7786 -5.1219 -0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2379 -5.4626 -0.9090 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5217 -6.5045 -0.0045 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9871 -4.2247 -0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9842 -3.1129 -0.7024 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2290 -1.9503 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1970 -2.0884 1.4603 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4931 -0.6561 -0.3123 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6962 0.5044 0.5002 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5141 1.3801 0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8829 2.0446 -0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2927 1.2288 -1.4579 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9508 1.8718 -2.7026 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0507 0.0118 -1.3829 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8474 1.3119 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7190 0.6924 -0.6790 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0039 2.7034 0.2206 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1884 3.3838 -0.3344 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0419 4.8602 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2244 3.1385 -1.7982 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4228 2.8427 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2778 2.0102 1.2654 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7358 3.1774 -0.0559 N 0 0 0 0 0 0 0 0 0 0 0 0
11.1041 4.0217 -1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4598 4.6065 -0.8302 C 0 0 2 0 0 0 0 0 0 0 0 0
13.3454 4.3343 -1.8645 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8908 3.9719 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9314 2.8056 0.6474 C 0 0 2 0 0 0 0 0 0 0 0 0
12.5596 1.5682 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5643 1.6852 -0.6275 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1387 0.2633 0.5377 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9109 -0.8613 -0.0076 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2655 -2.1372 0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9159 -0.7970 -1.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2784 -0.7036 0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4935 0.2888 1.3311 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0003668 (Cephaibol C)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -0.102 1.188 3.693 0.00 0.00 C+0 HETATM 2 C UNK 0 0.541 0.172 2.820 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.463 -0.666 2.011 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.364 -1.425 2.992 0.00 0.00 C+0 HETATM 5 N UNK 0 -1.278 0.274 1.303 0.00 0.00 N+0 HETATM 6 C UNK 0 -2.373 -0.104 0.478 0.00 0.00 C+0 HETATM 7 O UNK 0 -2.565 -1.344 0.364 0.00 0.00 O+0 HETATM 8 C UNK 0 -3.287 0.785 -0.221 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.917 1.254 -1.539 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.693 0.331 -2.665 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.586 -0.656 -2.535 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.499 1.204 -3.922 0.00 0.00 C+0 HETATM 13 N UNK 0 -4.652 0.238 -0.139 0.00 0.00 N+0 HETATM 14 C UNK 0 -5.659 0.877 0.619 0.00 0.00 C+0 HETATM 15 O UNK 0 -5.278 1.975 1.188 0.00 0.00 O+0 HETATM 16 C UNK 0 -7.039 0.426 0.828 0.00 0.00 C+0 HETATM 17 N UNK 0 -7.415 -0.784 0.172 0.00 0.00 N+0 HETATM 18 C UNK 0 -8.676 -1.411 0.348 0.00 0.00 C+0 HETATM 19 O UNK 0 -9.582 -0.996 1.099 0.00 0.00 O+0 HETATM 20 C UNK 0 -8.942 -2.666 -0.435 0.00 0.00 C+0 HETATM 21 C UNK 0 -8.902 -2.318 -1.931 0.00 0.00 C+0 HETATM 22 C UNK 0 -7.793 -3.656 -0.180 0.00 0.00 C+0 HETATM 23 N UNK 0 -10.158 -3.268 -0.134 0.00 0.00 N+0 HETATM 24 C UNK 0 -11.457 -2.870 -0.080 0.00 0.00 C+0 HETATM 25 O UNK 0 -11.601 -1.583 -0.454 0.00 0.00 O+0 HETATM 26 C UNK 0 -12.710 -3.461 0.277 0.00 0.00 C+0 HETATM 27 C UNK 0 -13.163 -2.940 1.665 0.00 0.00 C+0 HETATM 28 C UNK 0 -12.670 -4.948 0.407 0.00 0.00 C+0 HETATM 29 N UNK 0 -13.778 -3.047 -0.650 0.00 0.00 N+0 HETATM 30 C UNK 0 -15.117 -3.281 -0.376 0.00 0.00 C+0 HETATM 31 O UNK 0 -15.533 -3.846 0.698 0.00 0.00 O+0 HETATM 32 C UNK 0 -16.223 -2.889 -1.295 0.00 0.00 C+0 HETATM 33 C UNK 0 -15.679 -2.026 -2.385 0.00 0.00 C+0 HETATM 34 C UNK 0 -16.838 -4.119 -1.925 0.00 0.00 C+0 HETATM 35 N UNK 0 -17.248 -2.163 -0.542 0.00 0.00 N+0 HETATM 36 C UNK 0 -16.911 -0.968 0.105 0.00 0.00 C+0 HETATM 37 O UNK 0 -15.731 -0.539 0.040 0.00 0.00 O+0 HETATM 38 C UNK 0 -17.883 -0.148 0.866 0.00 0.00 C+0 HETATM 39 C UNK 0 -19.274 -0.285 0.347 0.00 0.00 C+0 HETATM 40 C UNK 0 -17.882 -0.571 2.345 0.00 0.00 C+0 HETATM 41 N UNK 0 -17.431 1.232 0.864 0.00 0.00 N+0 HETATM 42 C UNK 0 -18.098 2.338 1.401 0.00 0.00 C+0 HETATM 43 O UNK 0 -19.219 2.231 1.977 0.00 0.00 O+0 HETATM 44 C UNK 0 -17.468 3.674 1.288 0.00 0.00 C+0 HETATM 45 C UNK 0 -17.207 4.024 -0.189 0.00 0.00 C+0 HETATM 46 C UNK 0 -18.515 4.071 -0.924 0.00 0.00 C+0 HETATM 47 C UNK 0 -19.015 2.967 -1.494 0.00 0.00 C+0 HETATM 48 C UNK 0 -20.254 3.056 -2.203 0.00 0.00 C+0 HETATM 49 C UNK 0 -20.837 4.280 -2.241 0.00 0.00 C+0 HETATM 50 C UNK 0 -20.341 5.402 -1.670 0.00 0.00 C+0 HETATM 51 C UNK 0 -19.139 5.325 -0.979 0.00 0.00 C+0 HETATM 52 N UNK 0 -18.392 4.643 1.829 0.00 0.00 N+0 HETATM 53 C UNK 0 -18.072 5.618 2.790 0.00 0.00 C+0 HETATM 54 C UNK 0 -19.161 6.558 3.241 0.00 0.00 C+0 HETATM 55 O UNK 0 -16.908 5.710 3.267 0.00 0.00 O+0 HETATM 56 C UNK 0 0.268 -1.660 1.213 0.00 0.00 C+0 HETATM 57 O UNK 0 0.496 -1.454 0.010 0.00 0.00 O+0 HETATM 58 N UNK 0 0.740 -2.887 1.759 0.00 0.00 N+0 HETATM 59 C UNK 0 1.481 -3.853 0.956 0.00 0.00 C+0 HETATM 60 C UNK 0 0.706 -4.324 -0.251 0.00 0.00 C+0 HETATM 61 C UNK 0 1.854 -5.013 1.844 0.00 0.00 C+0 HETATM 62 C UNK 0 2.747 -3.218 0.471 0.00 0.00 C+0 HETATM 63 O UNK 0 2.866 -1.995 0.859 0.00 0.00 O+0 HETATM 64 N UNK 0 3.736 -3.799 -0.311 0.00 0.00 N+0 HETATM 65 C UNK 0 3.779 -5.122 -0.881 0.00 0.00 C+0 HETATM 66 C UNK 0 5.238 -5.463 -0.909 0.00 0.00 C+0 HETATM 67 O UNK 0 5.522 -6.505 -0.005 0.00 0.00 O+0 HETATM 68 C UNK 0 5.987 -4.225 -0.510 0.00 0.00 C+0 HETATM 69 C UNK 0 4.984 -3.113 -0.702 0.00 0.00 C+0 HETATM 70 C UNK 0 5.229 -1.950 0.188 0.00 0.00 C+0 HETATM 71 O UNK 0 5.197 -2.088 1.460 0.00 0.00 O+0 HETATM 72 N UNK 0 5.493 -0.656 -0.312 0.00 0.00 N+0 HETATM 73 C UNK 0 5.696 0.504 0.500 0.00 0.00 C+0 HETATM 74 C UNK 0 4.514 1.380 0.738 0.00 0.00 C+0 HETATM 75 C UNK 0 3.883 2.045 -0.402 0.00 0.00 C+0 HETATM 76 C UNK 0 3.293 1.229 -1.458 0.00 0.00 C+0 HETATM 77 N UNK 0 2.951 1.872 -2.703 0.00 0.00 N+0 HETATM 78 O UNK 0 3.051 0.012 -1.383 0.00 0.00 O+0 HETATM 79 C UNK 0 6.847 1.312 -0.004 0.00 0.00 C+0 HETATM 80 O UNK 0 7.719 0.692 -0.679 0.00 0.00 O+0 HETATM 81 N UNK 0 7.004 2.703 0.221 0.00 0.00 N+0 HETATM 82 C UNK 0 8.188 3.384 -0.334 0.00 0.00 C+0 HETATM 83 C UNK 0 8.042 4.860 -0.063 0.00 0.00 C+0 HETATM 84 C UNK 0 8.224 3.139 -1.798 0.00 0.00 C+0 HETATM 85 C UNK 0 9.423 2.843 0.304 0.00 0.00 C+0 HETATM 86 O UNK 0 9.278 2.010 1.265 0.00 0.00 O+0 HETATM 87 N UNK 0 10.736 3.177 -0.056 0.00 0.00 N+0 HETATM 88 C UNK 0 11.104 4.022 -1.175 0.00 0.00 C+0 HETATM 89 C UNK 0 12.460 4.606 -0.830 0.00 0.00 C+0 HETATM 90 O UNK 0 13.345 4.334 -1.865 0.00 0.00 O+0 HETATM 91 C UNK 0 12.891 3.972 0.453 0.00 0.00 C+0 HETATM 92 C UNK 0 11.931 2.806 0.647 0.00 0.00 C+0 HETATM 93 C UNK 0 12.560 1.568 0.169 0.00 0.00 C+0 HETATM 94 O UNK 0 13.564 1.685 -0.628 0.00 0.00 O+0 HETATM 95 N UNK 0 12.139 0.263 0.538 0.00 0.00 N+0 HETATM 96 C UNK 0 12.911 -0.861 -0.008 0.00 0.00 C+0 HETATM 97 C UNK 0 12.265 -2.137 0.501 0.00 0.00 C+0 HETATM 98 C UNK 0 12.916 -0.797 -1.502 0.00 0.00 C+0 HETATM 99 C UNK 0 14.278 -0.704 0.539 0.00 0.00 C+0 HETATM 100 O UNK 0 14.493 0.289 1.331 0.00 0.00 O+0 HETATM 101 N UNK 0 15.364 -1.546 0.264 0.00 0.00 N+0 HETATM 102 C UNK 0 15.402 -2.724 -0.517 0.00 0.00 C+0 HETATM 103 C UNK 0 16.837 -3.092 -0.685 0.00 0.00 C+0 HETATM 104 C UNK 0 17.527 -2.440 0.484 0.00 0.00 C+0 HETATM 105 C UNK 0 16.713 -1.229 0.787 0.00 0.00 C+0 HETATM 106 C UNK 0 17.197 0.001 0.093 0.00 0.00 C+0 HETATM 107 O UNK 0 16.755 0.188 -1.099 0.00 0.00 O+0 HETATM 108 N UNK 0 18.080 0.963 0.645 0.00 0.00 N+0 HETATM 109 C UNK 0 18.444 2.127 -0.166 0.00 0.00 C+0 HETATM 110 C UNK 0 17.372 3.211 0.092 0.00 0.00 C+0 HETATM 111 O UNK 0 17.347 3.547 1.430 0.00 0.00 O+0 HETATM 112 C UNK 0 19.739 2.735 0.190 0.00 0.00 C+0 HETATM 113 C UNK 0 20.851 1.782 0.052 0.00 0.00 C+0 HETATM 114 C UNK 0 21.486 1.668 -1.177 0.00 0.00 C+0 HETATM 115 C UNK 0 22.569 0.812 -1.347 0.00 0.00 C+0 HETATM 116 C UNK 0 23.055 0.050 -0.316 0.00 0.00 C+0 HETATM 117 C UNK 0 22.399 0.181 0.903 0.00 0.00 C+0 HETATM 118 C UNK 0 21.327 1.022 1.091 0.00 0.00 C+0 HETATM 119 H UNK 0 -1.154 1.316 3.403 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.146 0.742 4.737 0.00 0.00 H+0 HETATM 121 H UNK 0 0.484 2.130 3.704 0.00 0.00 H+0 HETATM 122 H UNK 0 1.304 0.641 2.188 0.00 0.00 H+0 HETATM 123 H UNK 0 1.103 -0.614 3.408 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.336 -0.931 3.080 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.890 -1.494 3.992 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.478 -2.446 2.589 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.089 1.289 1.367 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.351 1.724 0.444 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.681 2.013 -1.886 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.989 1.923 -1.443 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.672 -0.201 -2.899 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.119 -0.765 -3.568 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.758 -0.306 -1.920 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.976 -1.656 -2.323 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.591 1.818 -3.841 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.420 1.754 -4.087 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.356 0.479 -4.750 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.881 -0.638 -0.653 0.00 0.00 H+0 HETATM 139 H UNK 0 -7.206 0.333 1.921 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.701 1.287 0.522 0.00 0.00 H+0 HETATM 141 H UNK 0 -6.729 -1.227 -0.469 0.00 0.00 H+0 HETATM 142 H UNK 0 -9.963 -2.212 -2.250 0.00 0.00 H+0 HETATM 143 H UNK 0 -8.433 -3.145 -2.447 0.00 0.00 H+0 HETATM 144 H UNK 0 -8.297 -1.415 -2.073 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.864 -3.164 0.115 0.00 0.00 H+0 HETATM 146 H UNK 0 -7.664 -4.227 -1.115 0.00 0.00 H+0 HETATM 147 H UNK 0 -8.132 -4.405 0.591 0.00 0.00 H+0 HETATM 148 H UNK 0 -10.048 -4.353 0.132 0.00 0.00 H+0 HETATM 149 H UNK 0 -13.645 -1.979 1.488 0.00 0.00 H+0 HETATM 150 H UNK 0 -12.269 -2.782 2.313 0.00 0.00 H+0 HETATM 151 H UNK 0 -13.840 -3.638 2.149 0.00 0.00 H+0 HETATM 152 H UNK 0 -12.867 -5.293 1.467 0.00 0.00 H+0 HETATM 153 H UNK 0 -11.725 -5.364 0.090 0.00 0.00 H+0 HETATM 154 H UNK 0 -13.474 -5.467 -0.195 0.00 0.00 H+0 HETATM 155 H UNK 0 -13.477 -2.581 -1.527 0.00 0.00 H+0 HETATM 156 H UNK 0 -14.966 -1.305 -1.977 0.00 0.00 H+0 HETATM 157 H UNK 0 -15.062 -2.633 -3.119 0.00 0.00 H+0 HETATM 158 H UNK 0 -16.476 -1.490 -2.955 0.00 0.00 H+0 HETATM 159 H UNK 0 -17.750 -3.786 -2.488 0.00 0.00 H+0 HETATM 160 H UNK 0 -17.063 -4.881 -1.153 0.00 0.00 H+0 HETATM 161 H UNK 0 -16.157 -4.599 -2.645 0.00 0.00 H+0 HETATM 162 H UNK 0 -18.197 -2.551 -0.517 0.00 0.00 H+0 HETATM 163 H UNK 0 -19.268 -0.726 -0.688 0.00 0.00 H+0 HETATM 164 H UNK 0 -19.781 0.682 0.384 0.00 0.00 H+0 HETATM 165 H UNK 0 -19.836 -0.971 1.040 0.00 0.00 H+0 HETATM 166 H UNK 0 -18.694 -1.280 2.491 0.00 0.00 H+0 HETATM 167 H UNK 0 -16.914 -1.082 2.523 0.00 0.00 H+0 HETATM 168 H UNK 0 -17.935 0.313 3.019 0.00 0.00 H+0 HETATM 169 H UNK 0 -16.477 1.395 0.401 0.00 0.00 H+0 HETATM 170 H UNK 0 -16.459 3.726 1.763 0.00 0.00 H+0 HETATM 171 H UNK 0 -16.724 5.011 -0.270 0.00 0.00 H+0 HETATM 172 H UNK 0 -16.524 3.281 -0.627 0.00 0.00 H+0 HETATM 173 H UNK 0 -18.536 2.006 -1.472 0.00 0.00 H+0 HETATM 174 H UNK 0 -20.592 2.140 -2.624 0.00 0.00 H+0 HETATM 175 H UNK 0 -21.804 4.335 -2.783 0.00 0.00 H+0 HETATM 176 H UNK 0 -20.871 6.359 -1.737 0.00 0.00 H+0 HETATM 177 H UNK 0 -18.680 6.166 -0.501 0.00 0.00 H+0 HETATM 178 H UNK 0 -19.377 4.570 1.445 0.00 0.00 H+0 HETATM 179 H UNK 0 -19.272 7.355 2.482 0.00 0.00 H+0 HETATM 180 H UNK 0 -18.923 6.994 4.227 0.00 0.00 H+0 HETATM 181 H UNK 0 -20.119 5.978 3.311 0.00 0.00 H+0 HETATM 182 H UNK 0 0.547 -3.084 2.746 0.00 0.00 H+0 HETATM 183 H UNK 0 0.650 -5.439 -0.188 0.00 0.00 H+0 HETATM 184 H UNK 0 -0.327 -3.923 -0.268 0.00 0.00 H+0 HETATM 185 H UNK 0 1.270 -4.091 -1.158 0.00 0.00 H+0 HETATM 186 H UNK 0 1.462 -5.976 1.439 0.00 0.00 H+0 HETATM 187 H UNK 0 2.955 -5.113 1.859 0.00 0.00 H+0 HETATM 188 H UNK 0 1.571 -4.851 2.915 0.00 0.00 H+0 HETATM 189 H UNK 0 3.375 -5.052 -1.946 0.00 0.00 H+0 HETATM 190 H UNK 0 3.139 -5.809 -0.328 0.00 0.00 H+0 HETATM 191 H UNK 0 5.498 -5.773 -1.953 0.00 0.00 H+0 HETATM 192 H UNK 0 6.449 -6.753 -0.147 0.00 0.00 H+0 HETATM 193 H UNK 0 6.855 -4.057 -1.186 0.00 0.00 H+0 HETATM 194 H UNK 0 6.295 -4.265 0.558 0.00 0.00 H+0 HETATM 195 H UNK 0 4.866 -2.779 -1.728 0.00 0.00 H+0 HETATM 196 H UNK 0 5.582 -0.521 -1.371 0.00 0.00 H+0 HETATM 197 H UNK 0 6.003 0.132 1.527 0.00 0.00 H+0 HETATM 198 H UNK 0 3.730 0.749 1.256 0.00 0.00 H+0 HETATM 199 H UNK 0 4.812 2.126 1.514 0.00 0.00 H+0 HETATM 200 H UNK 0 4.617 2.760 -0.904 0.00 0.00 H+0 HETATM 201 H UNK 0 3.103 2.778 -0.004 0.00 0.00 H+0 HETATM 202 H UNK 0 2.073 1.648 -3.180 0.00 0.00 H+0 HETATM 203 H UNK 0 3.605 2.568 -3.112 0.00 0.00 H+0 HETATM 204 H UNK 0 6.308 3.222 0.743 0.00 0.00 H+0 HETATM 205 H UNK 0 7.204 5.037 0.684 0.00 0.00 H+0 HETATM 206 H UNK 0 8.926 5.314 0.422 0.00 0.00 H+0 HETATM 207 H UNK 0 7.718 5.408 -0.972 0.00 0.00 H+0 HETATM 208 H UNK 0 8.429 4.059 -2.377 0.00 0.00 H+0 HETATM 209 H UNK 0 7.210 2.767 -2.148 0.00 0.00 H+0 HETATM 210 H UNK 0 9.010 2.416 -2.092 0.00 0.00 H+0 HETATM 211 H UNK 0 10.434 4.853 -1.368 0.00 0.00 H+0 HETATM 212 H UNK 0 11.180 3.408 -2.101 0.00 0.00 H+0 HETATM 213 H UNK 0 12.442 5.711 -0.699 0.00 0.00 H+0 HETATM 214 H UNK 0 14.241 4.691 -1.726 0.00 0.00 H+0 HETATM 215 H UNK 0 13.915 3.561 0.379 0.00 0.00 H+0 HETATM 216 H UNK 0 12.888 4.659 1.323 0.00 0.00 H+0 HETATM 217 H UNK 0 11.742 2.780 1.754 0.00 0.00 H+0 HETATM 218 H UNK 0 11.322 0.131 1.165 0.00 0.00 H+0 HETATM 219 H UNK 0 11.174 -1.958 0.543 0.00 0.00 H+0 HETATM 220 H UNK 0 12.598 -2.256 1.565 0.00 0.00 H+0 HETATM 221 H UNK 0 12.575 -3.011 -0.107 0.00 0.00 H+0 HETATM 222 H UNK 0 13.890 -0.482 -1.935 0.00 0.00 H+0 HETATM 223 H UNK 0 12.647 -1.788 -1.943 0.00 0.00 H+0 HETATM 224 H UNK 0 12.168 -0.060 -1.908 0.00 0.00 H+0 HETATM 225 H UNK 0 14.874 -2.632 -1.499 0.00 0.00 H+0 HETATM 226 H UNK 0 14.906 -3.611 -0.013 0.00 0.00 H+0 HETATM 227 H UNK 0 16.977 -4.190 -0.648 0.00 0.00 H+0 HETATM 228 H UNK 0 17.258 -2.740 -1.660 0.00 0.00 H+0 HETATM 229 H UNK 0 18.567 -2.187 0.176 0.00 0.00 H+0 HETATM 230 H UNK 0 17.526 -3.171 1.328 0.00 0.00 H+0 HETATM 231 H UNK 0 16.610 -1.059 1.861 0.00 0.00 H+0 HETATM 232 H UNK 0 18.492 0.924 1.595 0.00 0.00 H+0 HETATM 233 H UNK 0 18.303 1.860 -1.220 0.00 0.00 H+0 HETATM 234 H UNK 0 16.388 2.865 -0.266 0.00 0.00 H+0 HETATM 235 H UNK 0 17.688 4.091 -0.483 0.00 0.00 H+0 HETATM 236 H UNK 0 16.565 3.081 1.832 0.00 0.00 H+0 HETATM 237 H UNK 0 19.988 3.608 -0.506 0.00 0.00 H+0 HETATM 238 H UNK 0 19.748 3.201 1.209 0.00 0.00 H+0 HETATM 239 H UNK 0 21.129 2.251 -2.015 0.00 0.00 H+0 HETATM 240 H UNK 0 23.056 0.732 -2.310 0.00 0.00 H+0 HETATM 241 H UNK 0 23.895 -0.610 -0.424 0.00 0.00 H+0 HETATM 242 H UNK 0 22.766 -0.409 1.730 0.00 0.00 H+0 HETATM 243 H UNK 0 20.844 1.096 2.058 0.00 0.00 H+0 CONECT 1 2 119 120 121 CONECT 2 1 3 122 123 CONECT 3 2 4 5 56 CONECT 4 3 124 125 126 CONECT 5 3 6 127 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 13 128 CONECT 9 8 10 129 130 CONECT 10 9 11 12 131 CONECT 11 10 132 133 134 CONECT 12 10 135 136 137 CONECT 13 8 14 138 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 139 140 CONECT 17 16 18 141 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 22 23 CONECT 21 20 142 143 144 CONECT 22 20 145 146 147 CONECT 23 20 24 148 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 28 29 CONECT 27 26 149 150 151 CONECT 28 26 152 153 154 CONECT 29 26 30 155 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 34 35 CONECT 33 32 156 157 158 CONECT 34 32 159 160 161 CONECT 35 32 36 162 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 40 41 CONECT 39 38 163 164 165 CONECT 40 38 166 167 168 CONECT 41 38 42 169 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 52 170 CONECT 45 44 46 171 172 CONECT 46 45 47 51 CONECT 47 46 48 173 CONECT 48 47 49 174 CONECT 49 48 50 175 CONECT 50 49 51 176 CONECT 51 50 46 177 CONECT 52 44 53 178 CONECT 53 52 54 55 CONECT 54 53 179 180 181 CONECT 55 53 CONECT 56 3 57 58 CONECT 57 56 CONECT 58 56 59 182 CONECT 59 58 60 61 62 CONECT 60 59 183 184 185 CONECT 61 59 186 187 188 CONECT 62 59 63 64 CONECT 63 62 CONECT 64 62 65 69 CONECT 65 64 66 189 190 CONECT 66 65 67 68 191 CONECT 67 66 192 CONECT 68 66 69 193 194 CONECT 69 68 70 64 195 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 73 196 CONECT 73 72 74 79 197 CONECT 74 73 75 198 199 CONECT 75 74 76 200 201 CONECT 76 75 77 78 CONECT 77 76 202 203 CONECT 78 76 CONECT 79 73 80 81 CONECT 80 79 CONECT 81 79 82 204 CONECT 82 81 83 84 85 CONECT 83 82 205 206 207 CONECT 84 82 208 209 210 CONECT 85 82 86 87 CONECT 86 85 CONECT 87 85 88 92 CONECT 88 87 89 211 212 CONECT 89 88 90 91 213 CONECT 90 89 214 CONECT 91 89 92 215 216 CONECT 92 91 93 87 217 CONECT 93 92 94 95 CONECT 94 93 CONECT 95 93 96 218 CONECT 96 95 97 98 99 CONECT 97 96 219 220 221 CONECT 98 96 222 223 224 CONECT 99 96 100 101 CONECT 100 99 CONECT 101 99 102 105 CONECT 102 101 103 225 226 CONECT 103 102 104 227 228 CONECT 104 103 105 229 230 CONECT 105 104 106 101 231 CONECT 106 105 107 108 CONECT 107 106 CONECT 108 106 109 232 CONECT 109 108 110 112 233 CONECT 110 109 111 234 235 CONECT 111 110 236 CONECT 112 109 113 237 238 CONECT 113 112 114 118 CONECT 114 113 115 239 CONECT 115 114 116 240 CONECT 116 115 117 241 CONECT 117 116 118 242 CONECT 118 117 113 243 CONECT 119 1 CONECT 120 1 CONECT 121 1 CONECT 122 2 CONECT 123 2 CONECT 124 4 CONECT 125 4 CONECT 126 4 CONECT 127 5 CONECT 128 8 CONECT 129 9 CONECT 130 9 CONECT 131 10 CONECT 132 11 CONECT 133 11 CONECT 134 11 CONECT 135 12 CONECT 136 12 CONECT 137 12 CONECT 138 13 CONECT 139 16 CONECT 140 16 CONECT 141 17 CONECT 142 21 CONECT 143 21 CONECT 144 21 CONECT 145 22 CONECT 146 22 CONECT 147 22 CONECT 148 23 CONECT 149 27 CONECT 150 27 CONECT 151 27 CONECT 152 28 CONECT 153 28 CONECT 154 28 CONECT 155 29 CONECT 156 33 CONECT 157 33 CONECT 158 33 CONECT 159 34 CONECT 160 34 CONECT 161 34 CONECT 162 35 CONECT 163 39 CONECT 164 39 CONECT 165 39 CONECT 166 40 CONECT 167 40 CONECT 168 40 CONECT 169 41 CONECT 170 44 CONECT 171 45 CONECT 172 45 CONECT 173 47 CONECT 174 48 CONECT 175 49 CONECT 176 50 CONECT 177 51 CONECT 178 52 CONECT 179 54 CONECT 180 54 CONECT 181 54 CONECT 182 58 CONECT 183 60 CONECT 184 60 CONECT 185 60 CONECT 186 61 CONECT 187 61 CONECT 188 61 CONECT 189 65 CONECT 190 65 CONECT 191 66 CONECT 192 67 CONECT 193 68 CONECT 194 68 CONECT 195 69 CONECT 196 72 CONECT 197 73 CONECT 198 74 CONECT 199 74 CONECT 200 75 CONECT 201 75 CONECT 202 77 CONECT 203 77 CONECT 204 81 CONECT 205 83 CONECT 206 83 CONECT 207 83 CONECT 208 84 CONECT 209 84 CONECT 210 84 CONECT 211 88 CONECT 212 88 CONECT 213 89 CONECT 214 90 CONECT 215 91 CONECT 216 91 CONECT 217 92 CONECT 218 95 CONECT 219 97 CONECT 220 97 CONECT 221 97 CONECT 222 98 CONECT 223 98 CONECT 224 98 CONECT 225 102 CONECT 226 102 CONECT 227 103 CONECT 228 103 CONECT 229 104 CONECT 230 104 CONECT 231 105 CONECT 232 108 CONECT 233 109 CONECT 234 110 CONECT 235 110 CONECT 236 111 CONECT 237 112 CONECT 238 112 CONECT 239 114 CONECT 240 115 CONECT 241 116 CONECT 242 117 CONECT 243 118 MASTER 0 0 0 0 0 0 0 0 243 0 494 0 END SMILES for NP0003668 (Cephaibol C)[H]OC([H])([H])[C@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)C(N([H])C(=O)[C@]2([H])N(C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]3([H])N(C(=O)C(N([H])C(=O)[C@@](N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C4=C([H])C([H])=C([H])C([H])=C4[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C3([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C2([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0003668 (Cephaibol C)InChI=1S/C81H125N17O20/c1-20-81(19,91-62(107)53(36-45(2)3)86-59(104)41-83-66(111)74(5,6)92-68(113)76(9,10)94-69(114)77(11,12)93-67(112)75(7,8)88-61(106)54(84-46(4)100)38-48-30-25-22-26-31-48)70(115)95-80(17,18)73(118)97-42-50(101)39-56(97)64(109)87-52(33-34-58(82)103)60(105)89-79(15,16)72(117)98-43-51(102)40-57(98)65(110)90-78(13,14)71(116)96-35-27-32-55(96)63(108)85-49(44-99)37-47-28-23-21-24-29-47/h21-26,28-31,45,49-57,99,101-102H,20,27,32-44H2,1-19H3,(H2,82,103)(H,83,111)(H,84,100)(H,85,108)(H,86,104)(H,87,109)(H,88,106)(H,89,105)(H,90,110)(H,91,107)(H,92,113)(H,93,112)(H,94,114)(H,95,115)/t49-,50-,51-,52-,53-,54-,55+,56-,57-,81-/m1/s1 3D Structure for NP0003668 (Cephaibol C) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C81H125N17O20 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1656.9900 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1655.92868 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-2-{[(2R,4R)-1-{2-[(2R)-2-[(2R)-2-(2-{2-[2-(2-{2-[(2R)-2-acetamido-3-phenylpropanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanamido]-2-methylpropanamido}acetamido)-4-methylpentanamido]-2-methylbutanamido]-2-methylpropanoyl}-4-hydroxypyrrolidin-2-yl]formamido}-N-{1-[(2R,4R)-4-hydroxy-2-({1-[(2S)-2-{[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2-{[(2R,4R)-1-{2-[(2R)-2-[(2R)-2-(2-{2-[2-(2-{2-[(2R)-2-acetamido-3-phenylpropanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanamido]-2-methylpropanamido}acetamido)-4-methylpentanamido]-2-methylbutanamido]-2-methylpropanoyl}-4-hydroxypyrrolidin-2-yl]formamido}-N-{1-[(2R,4R)-4-hydroxy-2-({1-[(2S)-2-{[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC1=CC=CC=C1)NC(C)=O)C(=O)NC(C)(C)C(=O)N1CC(O)CC1C(=O)NC(CCC(N)=O)C(=O)NC(C)(C)C(=O)N1CC(O)CC1C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CO)CC1=CC=CC=C1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C81H125N17O20/c1-20-81(19,91-62(107)53(36-45(2)3)86-59(104)41-83-66(111)74(5,6)92-68(113)76(9,10)94-69(114)77(11,12)93-67(112)75(7,8)88-61(106)54(84-46(4)100)38-48-30-25-22-26-31-48)70(115)95-80(17,18)73(118)97-42-50(101)39-56(97)64(109)87-52(33-34-58(82)103)60(105)89-79(15,16)72(117)98-43-51(102)40-57(98)65(110)90-78(13,14)71(116)96-35-27-32-55(96)63(108)85-49(44-99)37-47-28-23-21-24-29-47/h21-26,28-31,45,49-57,99,101-102H,20,27,32-44H2,1-19H3,(H2,82,103)(H,83,111)(H,84,100)(H,85,108)(H,86,104)(H,87,109)(H,88,106)(H,89,105)(H,90,110)(H,91,107)(H,92,113)(H,93,112)(H,94,114)(H,95,115) | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GXDCOMRETADJBG-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA016221 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 19232450 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 21129159 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||
