Showing NP-Card for Kolossin A (NP0014360)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:33:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:17:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0014360 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Kolossin A | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Kolossin A is found in Photorhabdus luminescens. Kolossin A was first documented in 2015 (PMID: 26118790). Based on a literature review very few articles have been published on (2S)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-{[(2S)-2-{[(2R,3R)-1,3-dihydroxy-2-{[(2R)-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2R)-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2R)-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2R)-1-hydroxy-2-[(hydroxymethylidene)amino]-4-methylpentylidene]amino}propylidene]amino}-4-methylpentylidene]amino}-3-methylbutylidene]amino}-3-(4-hydroxyphenyl)propylidene]amino}-4-methylpentylidene]amino}-3-methylbutylidene]amino}butylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-methylbutanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0014360 (Kolossin A)
Mrv1652307042107013D
252252 0 0 0 0 999 V2000
1.9393 -2.5532 -1.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1277 -1.3881 -2.0893 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.5357 -6.8995 -2.1944 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.7013 -5.7468 -2.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0014360 (Kolossin A)
RDKit 3D
252252 0 0 0 0 0 0 0 0999 V2000
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115252 1 0
M END
3D SDF for NP0014360 (Kolossin A)
Mrv1652307042107013D
252252 0 0 0 0 999 V2000
1.9393 -2.5532 -1.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1277 -1.3881 -2.0893 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2518 -0.8146 -1.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3384 -1.6508 -3.3544 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6527 -2.7032 -3.3423 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4581 -4.0738 -3.1270 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8392 -4.7862 -1.9363 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3278 -4.0377 -1.0525 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7083 -6.2148 -1.7272 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5357 -6.8995 -2.1944 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7991 -6.4388 -1.6382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7013 -5.7468 -2.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9041 -5.2428 -1.9197 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1767 -5.4635 -0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3629 -4.9878 -0.0181 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2888 -6.1514 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1021 -6.6442 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1847 -6.7670 -0.4942 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9040 -6.3334 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3479 -5.1820 0.7565 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2694 -7.2552 1.7465 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3193 -6.5345 2.9692 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3705 -6.6047 4.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3626 -7.3412 3.9049 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.2621 -3.8194 5.8738 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6430 -5.0199 7.3519 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2259 -5.3330 8.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3802 -3.7767 7.4227 N 0 0 0 0 0 0 0 0 0 0 0 0
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4.5490 -4.6423 7.1155 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.6259 -1.2966 8.0374 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2013 0.0797 8.1817 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1637 0.9841 8.8679 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4259 0.1486 9.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7236 -2.5117 8.0422 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9589 -2.4517 7.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9801 -2.2285 6.0747 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6099 -7.8669 1.3772 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.7407 4.1099 -5.9959 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9095 5.3034 -5.8420 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0214 5.6418 -6.6870 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0554 6.1623 -4.6954 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1971 7.3118 -4.5469 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9077 8.5567 -4.1411 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9648 9.0792 -5.0433 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1233 8.1539 -5.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5625 10.3734 -4.4798 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2833 6.9889 -3.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7439 6.4977 -2.3187 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3833 5.5479 -2.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5635 0.0026 3.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2730 1.4077 1.5272 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1875 1.1897 4.3388 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7905 0.5584 3.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4961 0.1807 2.3130 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.0681 -0.3007 2.8947 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.3173 0.4710 2.6354 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1867 -0.2863 1.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1937 0.5946 3.8692 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4114 2.3470 5.0532 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5707 3.5655 4.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5030 2.8069 6.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1467 7.9372 -2.4474 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.1994 4.2824 -6.0691 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.8793 2.9199 -6.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6352 2.8029 2.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6478 2.5773 4.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2753 1.5841 4.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3551 0.3497 5.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4347 0.6326 4.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5060 -0.3832 1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6433 -3.3376 3.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1553 1.4667 2.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7542 0.4202 0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8041 -1.0090 2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5135 -0.8419 0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1107 -0.0323 3.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5715 1.6407 3.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5847 0.3339 4.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3792 2.1542 5.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4326 3.9221 3.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0191 4.4130 4.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2808 3.4176 3.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0431 3.5690 6.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7962 7.8995 -0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6542 8.8520 -4.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5583 4.8135 -5.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0947 4.2301 -8.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0376 5.7062 -7.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6433 5.5288 -6.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7478 2.4668 -5.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5043 2.2316 -6.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9797 3.1096 -6.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1608 -0.1201 -7.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0579 -0.2124 -10.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3833 0.1724 -10.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1310 -1.3526 -9.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6109 0.9367 -8.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0646 -2.5702 -7.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9816 -1.1688 -8.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0487 0.2838 -7.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4290 -0.9486 -9.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2941 -1.0765 -5.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4299 -1.1422 -6.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8525 -2.6972 -5.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
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114249 1 0 0 0 0
115250 1 0 0 0 0
115251 1 0 0 0 0
115252 1 0 0 0 0
M END
> <DATABASE_ID>
NP0014360
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C([H])=O)C([H])([H])C([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])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C80H137N15O20/c1-37(2)29-52(81-36-97)67(101)82-48(23)66(100)83-53(30-38(3)4)69(103)89-59(42(11)12)74(108)87-57(34-50-25-27-51(99)28-26-50)68(102)84-54(31-39(5)6)70(104)92-63(46(19)20)78(112)95-65(49(24)98)79(113)93-61(44(15)16)75(109)86-56(33-41(9)10)72(106)90-60(43(13)14)76(110)88-58(35-96)73(107)85-55(32-40(7)8)71(105)91-62(45(17)18)77(111)94-64(47(21)22)80(114)115/h25-28,36-49,52-65,96,98-99H,29-35H2,1-24H3,(H,81,97)(H,82,101)(H,83,100)(H,84,102)(H,85,107)(H,86,109)(H,87,108)(H,88,110)(H,89,103)(H,90,106)(H,91,105)(H,92,104)(H,93,113)(H,94,111)(H,95,112)(H,114,115)/t48-,49+,52+,53+,54-,55-,56+,57+,58+,59-,60-,61-,62+,63+,64-,65+/m0/s1
> <INCHI_KEY>
ZAPPZLPCBZYMIJ-HBMHPLBUSA-N
> <FORMULA>
C80H137N15O20
> <MOLECULAR_WEIGHT>
1629.061
> <EXACT_MASS>
1628.016431871
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
252
> <JCHEM_AVERAGE_POLARIZABILITY>
177.0029450992359
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(2R)-2-[(2S)-2-[(2R)-3-hydroxy-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2R,3R)-3-hydroxy-2-[(2R)-2-{2-[(2R)-3-(4-hydroxyphenyl)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-formamido-4-methylpentanamido]propanamido]-4-methylpentanamido]-3-methylbutanamido]propanamido]-4-methylpentanamido}-3-methylbutanamido]butanamido]-3-methylbutanamido]-4-methylpentanamido]-3-methylbutanamido]propanamido]-4-methylpentanamido]-3-methylbutanamido]-3-methylbutanoic acid
> <JCHEM_LOGP>
2.9512088646666688
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.49964699925977
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9802439828094025
> <JCHEM_PKA_STRONGEST_BASIC>
-5.958331586759155
> <JCHEM_POLAR_SURFACE_AREA>
534.4899999999998
> <JCHEM_REFRACTIVITY>
424.0618999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
50
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R)-2-[(2S)-2-[(2R)-3-hydroxy-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2R,3R)-3-hydroxy-2-[(2R)-2-{2-[(2R)-3-(4-hydroxyphenyl)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-formamido-4-methylpentanamido]propanamido]-4-methylpentanamido]-3-methylbutanamido]propanamido]-4-methylpentanamido}-3-methylbutanamido]butanamido]-3-methylbutanamido]-4-methylpentanamido]-3-methylbutanamido]propanamido]-4-methylpentanamido]-3-methylbutanamido]-3-methylbutanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0014360 (Kolossin A)
RDKit 3D
252252 0 0 0 0 0 0 0 0999 V2000
1.9393 -2.5532 -1.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1277 -1.3881 -2.0893 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2518 -0.8146 -1.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3384 -1.6508 -3.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6527 -2.7032 -3.3423 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4581 -4.0738 -3.1270 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8392 -4.7862 -1.9363 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3278 -4.0377 -1.0525 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7083 -6.2148 -1.7272 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5357 -6.8995 -2.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7991 -6.4388 -1.6382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7013 -5.7468 -2.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9041 -5.2428 -1.9197 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1767 -5.4635 -0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3629 -4.9878 -0.0181 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2888 -6.1514 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1021 -6.6442 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1847 -6.7670 -0.4942 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9040 -6.3334 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3479 -5.1820 0.7565 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2694 -7.2552 1.7465 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3193 -6.5345 2.9692 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3705 -6.6047 4.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3626 -7.3412 3.9049 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5300 -5.7967 5.2665 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8961 -5.9523 5.8258 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3103 -7.3482 6.2049 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7594 -7.2088 6.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5427 -7.8543 7.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4286 -5.9969 6.1692 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4896 -4.9048 6.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2621 -3.8194 5.8738 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6430 -5.0199 7.3519 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2259 -5.3330 8.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3802 -3.7767 7.4227 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7812 -3.6517 7.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5490 -4.6423 7.1155 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4684 -2.3082 7.3754 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6259 -1.2966 8.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2013 0.0797 8.1817 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1637 0.9841 8.8679 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4259 0.1486 9.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7236 -2.5117 8.0422 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9589 -2.4517 7.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9801 -2.2285 6.0747 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6099 -7.8669 1.3772 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5043 -8.6604 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6775 -6.8082 1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7567 -2.3849 -4.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8382 -3.0143 -4.1937 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5073 -1.4665 -5.3272 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1931 -0.8139 -6.3688 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2013 -0.4160 -7.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2138 -1.1384 -8.4453 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4215 0.6646 -7.1962 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6062 1.4014 -7.8494 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2414 2.3376 -6.8908 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8319 2.2583 -5.6679 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2299 3.2955 -7.1290 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7407 4.1099 -5.9959 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9095 5.3034 -5.8420 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0214 5.6418 -6.6870 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0554 6.1623 -4.6954 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1971 7.3118 -4.5469 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9077 8.5567 -4.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9648 9.0792 -5.0433 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0014360 (Kolossin A)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 1.939 -2.553 -1.700 0.00 0.00 C+0 HETATM 2 C UNK 0 1.128 -1.388 -2.089 0.00 0.00 C+0 HETATM 3 C UNK 0 0.252 -0.815 -1.003 0.00 0.00 C+0 HETATM 4 C UNK 0 0.338 -1.651 -3.354 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.653 -2.703 -3.342 0.00 0.00 C+0 HETATM 6 N UNK 0 -0.458 -4.074 -3.127 0.00 0.00 N+0 HETATM 7 C UNK 0 -0.839 -4.786 -1.936 0.00 0.00 C+0 HETATM 8 O UNK 0 -1.328 -4.038 -1.052 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.708 -6.215 -1.727 0.00 0.00 C+0 HETATM 10 C UNK 0 0.536 -6.899 -2.194 0.00 0.00 C+0 HETATM 11 C UNK 0 1.799 -6.439 -1.638 0.00 0.00 C+0 HETATM 12 C UNK 0 2.701 -5.747 -2.404 0.00 0.00 C+0 HETATM 13 C UNK 0 3.904 -5.243 -1.920 0.00 0.00 C+0 HETATM 14 C UNK 0 4.177 -5.463 -0.592 0.00 0.00 C+0 HETATM 15 O UNK 0 5.363 -4.988 -0.018 0.00 0.00 O+0 HETATM 16 C UNK 0 3.289 -6.151 0.192 0.00 0.00 C+0 HETATM 17 C UNK 0 2.102 -6.644 -0.313 0.00 0.00 C+0 HETATM 18 N UNK 0 -1.185 -6.767 -0.494 0.00 0.00 N+0 HETATM 19 C UNK 0 -1.904 -6.333 0.577 0.00 0.00 C+0 HETATM 20 O UNK 0 -2.348 -5.182 0.757 0.00 0.00 O+0 HETATM 21 C UNK 0 -2.269 -7.255 1.746 0.00 0.00 C+0 HETATM 22 N UNK 0 -2.319 -6.535 2.969 0.00 0.00 N+0 HETATM 23 C UNK 0 -1.371 -6.605 4.003 0.00 0.00 C+0 HETATM 24 O UNK 0 -0.363 -7.341 3.905 0.00 0.00 O+0 HETATM 25 C UNK 0 -1.530 -5.797 5.266 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.896 -5.952 5.826 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.310 -7.348 6.205 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.759 -7.209 6.698 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.543 -7.854 7.424 0.00 0.00 C+0 HETATM 30 N UNK 0 -0.429 -5.997 6.169 0.00 0.00 N+0 HETATM 31 C UNK 0 0.490 -4.905 6.448 0.00 0.00 C+0 HETATM 32 O UNK 0 0.262 -3.819 5.874 0.00 0.00 O+0 HETATM 33 C UNK 0 1.643 -5.020 7.352 0.00 0.00 C+0 HETATM 34 C UNK 0 1.226 -5.333 8.790 0.00 0.00 C+0 HETATM 35 N UNK 0 2.380 -3.777 7.423 0.00 0.00 N+0 HETATM 36 C UNK 0 3.781 -3.652 7.297 0.00 0.00 C+0 HETATM 37 O UNK 0 4.549 -4.642 7.115 0.00 0.00 O+0 HETATM 38 C UNK 0 4.468 -2.308 7.375 0.00 0.00 C+0 HETATM 39 C UNK 0 3.626 -1.297 8.037 0.00 0.00 C+0 HETATM 40 C UNK 0 4.201 0.080 8.182 0.00 0.00 C+0 HETATM 41 C UNK 0 3.164 0.984 8.868 0.00 0.00 C+0 HETATM 42 C UNK 0 5.426 0.149 9.062 0.00 0.00 C+0 HETATM 43 N UNK 0 5.724 -2.512 8.042 0.00 0.00 N+0 HETATM 44 C UNK 0 6.959 -2.452 7.313 0.00 0.00 C+0 HETATM 45 O UNK 0 6.980 -2.228 6.075 0.00 0.00 O+0 HETATM 46 C UNK 0 -3.610 -7.867 1.377 0.00 0.00 C+0 HETATM 47 C UNK 0 -3.504 -8.660 0.079 0.00 0.00 C+0 HETATM 48 C UNK 0 -4.678 -6.808 1.133 0.00 0.00 C+0 HETATM 49 C UNK 0 -1.757 -2.385 -4.356 0.00 0.00 C+0 HETATM 50 O UNK 0 -2.838 -3.014 -4.194 0.00 0.00 O+0 HETATM 51 N UNK 0 -1.507 -1.466 -5.327 0.00 0.00 N+0 HETATM 52 C UNK 0 -2.193 -0.814 -6.369 0.00 0.00 C+0 HETATM 53 C UNK 0 -1.201 -0.416 -7.456 0.00 0.00 C+0 HETATM 54 O UNK 0 -1.214 -1.138 -8.445 0.00 0.00 O+0 HETATM 55 N UNK 0 -0.422 0.665 -7.196 0.00 0.00 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-3.121 4.993 -1.255 0.00 0.00 N+0 HETATM 76 C UNK 0 -3.519 3.588 -1.126 0.00 0.00 C+0 HETATM 77 C UNK 0 -4.997 3.448 -1.553 0.00 0.00 C+0 HETATM 78 O UNK 0 -5.747 4.261 -0.690 0.00 0.00 O+0 HETATM 79 C UNK 0 -3.405 3.205 0.284 0.00 0.00 C+0 HETATM 80 O UNK 0 -3.031 4.123 1.102 0.00 0.00 O+0 HETATM 81 N UNK 0 -3.661 1.933 0.848 0.00 0.00 N+0 HETATM 82 C UNK 0 -3.474 1.798 2.279 0.00 0.00 C+0 HETATM 83 C UNK 0 -4.326 0.793 2.952 0.00 0.00 C+0 HETATM 84 C UNK 0 -5.796 1.098 2.779 0.00 0.00 C+0 HETATM 85 C UNK 0 -6.564 0.003 3.504 0.00 0.00 C+0 HETATM 86 C UNK 0 -6.193 2.400 3.428 0.00 0.00 C+0 HETATM 87 C UNK 0 -1.986 1.530 2.544 0.00 0.00 C+0 HETATM 88 O UNK 0 -1.273 1.408 1.527 0.00 0.00 O+0 HETATM 89 N UNK 0 -1.493 1.437 3.836 0.00 0.00 N+0 HETATM 90 C UNK 0 -0.188 1.190 4.339 0.00 0.00 C+0 HETATM 91 C UNK 0 0.791 0.558 3.451 0.00 0.00 C+0 HETATM 92 O UNK 0 0.496 0.181 2.313 0.00 0.00 O+0 HETATM 93 N UNK 0 2.157 0.334 3.837 0.00 0.00 N+0 HETATM 94 C UNK 0 3.068 -0.301 2.895 0.00 0.00 C+0 HETATM 95 C UNK 0 3.339 -1.680 3.422 0.00 0.00 C+0 HETATM 96 O UNK 0 2.748 -2.062 4.462 0.00 0.00 O+0 HETATM 97 O UNK 0 4.213 -2.548 2.808 0.00 0.00 O+0 HETATM 98 C UNK 0 4.317 0.471 2.635 0.00 0.00 C+0 HETATM 99 C UNK 0 5.187 -0.286 1.610 0.00 0.00 C+0 HETATM 100 C UNK 0 5.194 0.595 3.869 0.00 0.00 C+0 HETATM 101 C UNK 0 0.411 2.347 5.053 0.00 0.00 C+0 HETATM 102 C UNK 0 0.571 3.566 4.157 0.00 0.00 C+0 HETATM 103 C UNK 0 -0.503 2.807 6.206 0.00 0.00 C+0 HETATM 104 C UNK 0 -3.147 7.937 -2.447 0.00 0.00 C+0 HETATM 105 C UNK 0 -4.172 7.840 -1.379 0.00 0.00 C+0 HETATM 106 C UNK 0 -3.792 7.909 -3.824 0.00 0.00 C+0 HETATM 107 C UNK 0 4.199 4.282 -6.069 0.00 0.00 C+0 HETATM 108 C UNK 0 4.722 4.964 -7.298 0.00 0.00 C+0 HETATM 109 C UNK 0 4.879 2.920 -6.011 0.00 0.00 C+0 HETATM 110 C UNK 0 1.739 0.485 -8.371 0.00 0.00 C+0 HETATM 111 C UNK 0 1.268 -0.268 -9.588 0.00 0.00 C+0 HETATM 112 O UNK 0 2.746 1.348 -8.880 0.00 0.00 O+0 HETATM 113 C UNK 0 -3.346 -1.584 -6.997 0.00 0.00 C+0 HETATM 114 C UNK 0 -3.934 -0.769 -8.154 0.00 0.00 C+0 HETATM 115 C UNK 0 -4.508 -1.669 -5.995 0.00 0.00 C+0 HETATM 116 H UNK 0 2.517 -2.905 -2.621 0.00 0.00 H+0 HETATM 117 H UNK 0 2.791 -2.228 -1.011 0.00 0.00 H+0 HETATM 118 H UNK 0 1.473 -3.381 -1.199 0.00 0.00 H+0 HETATM 119 H UNK 0 1.832 -0.542 -2.363 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.303 -1.586 -0.435 0.00 0.00 H+0 HETATM 121 H UNK 0 0.906 -0.278 -0.293 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.403 -0.063 -1.484 0.00 0.00 H+0 HETATM 123 H UNK 0 1.060 -1.699 -4.201 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.236 -0.664 -3.540 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.323 -2.423 -2.351 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.004 -4.665 -3.875 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.549 -6.601 -2.479 0.00 0.00 H+0 HETATM 128 H UNK 0 0.423 -7.987 -1.975 0.00 0.00 H+0 HETATM 129 H UNK 0 0.513 -6.845 -3.323 0.00 0.00 H+0 HETATM 130 H UNK 0 2.506 -5.556 -3.471 0.00 0.00 H+0 HETATM 131 H UNK 0 4.624 -4.704 -2.518 0.00 0.00 H+0 HETATM 132 H UNK 0 6.186 -5.548 -0.015 0.00 0.00 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0.00 H+0 HETATM 152 H UNK 0 0.485 -6.146 8.824 0.00 0.00 H+0 HETATM 153 H UNK 0 1.810 -2.900 7.579 0.00 0.00 H+0 HETATM 154 H UNK 0 4.672 -2.026 6.300 0.00 0.00 H+0 HETATM 155 H UNK 0 2.696 -1.150 7.390 0.00 0.00 H+0 HETATM 156 H UNK 0 3.223 -1.585 9.018 0.00 0.00 H+0 HETATM 157 H UNK 0 4.407 0.536 7.201 0.00 0.00 H+0 HETATM 158 H UNK 0 3.625 1.746 9.490 0.00 0.00 H+0 HETATM 159 H UNK 0 2.432 0.323 9.365 0.00 0.00 H+0 HETATM 160 H UNK 0 2.616 1.544 8.056 0.00 0.00 H+0 HETATM 161 H UNK 0 5.460 1.187 9.503 0.00 0.00 H+0 HETATM 162 H UNK 0 5.360 -0.526 9.929 0.00 0.00 H+0 HETATM 163 H UNK 0 6.381 0.025 8.555 0.00 0.00 H+0 HETATM 164 H UNK 0 5.807 -2.709 9.064 0.00 0.00 H+0 HETATM 165 H UNK 0 7.903 -2.597 7.814 0.00 0.00 H+0 HETATM 166 H UNK 0 -3.941 -8.585 2.156 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.680 -9.383 0.109 0.00 0.00 H+0 HETATM 168 H UNK 0 -3.301 -7.920 -0.716 0.00 0.00 H+0 HETATM 169 H UNK 0 -4.497 -9.117 -0.105 0.00 0.00 H+0 HETATM 170 H UNK 0 -5.561 -7.122 1.719 0.00 0.00 H+0 HETATM 171 H UNK 0 -4.999 -6.769 0.068 0.00 0.00 H+0 HETATM 172 H UNK 0 -4.400 -5.806 1.494 0.00 0.00 H+0 HETATM 173 H UNK 0 -0.423 -1.145 -5.327 0.00 0.00 H+0 HETATM 174 H UNK 0 -2.668 0.113 -5.984 0.00 0.00 H+0 HETATM 175 H UNK 0 -0.631 1.114 -6.186 0.00 0.00 H+0 HETATM 176 H UNK 0 0.214 1.839 -8.772 0.00 0.00 H+0 HETATM 177 H UNK 0 2.652 3.489 -8.043 0.00 0.00 H+0 HETATM 178 H UNK 0 2.495 3.470 -5.081 0.00 0.00 H+0 HETATM 179 H UNK 0 2.791 5.912 -4.005 0.00 0.00 H+0 HETATM 180 H UNK 0 0.573 7.488 -5.437 0.00 0.00 H+0 HETATM 181 H UNK 0 2.362 8.463 -3.116 0.00 0.00 H+0 HETATM 182 H UNK 0 1.173 9.410 -3.998 0.00 0.00 H+0 HETATM 183 H UNK 0 2.531 9.329 -6.050 0.00 0.00 H+0 HETATM 184 H UNK 0 5.013 8.735 -5.665 0.00 0.00 H+0 HETATM 185 H UNK 0 3.909 7.432 -6.099 0.00 0.00 H+0 HETATM 186 H UNK 0 4.394 7.630 -4.351 0.00 0.00 H+0 HETATM 187 H UNK 0 4.248 10.769 -5.243 0.00 0.00 H+0 HETATM 188 H UNK 0 4.108 10.132 -3.538 0.00 0.00 H+0 HETATM 189 H UNK 0 2.769 11.127 -4.273 0.00 0.00 H+0 HETATM 190 H UNK 0 -1.474 7.624 -4.339 0.00 0.00 H+0 HETATM 191 H UNK 0 -1.419 7.182 -1.424 0.00 0.00 H+0 HETATM 192 H UNK 0 -3.416 5.631 -0.447 0.00 0.00 H+0 HETATM 193 H UNK 0 -2.978 2.916 -1.805 0.00 0.00 H+0 HETATM 194 H UNK 0 -5.304 2.402 -1.354 0.00 0.00 H+0 HETATM 195 H UNK 0 -5.147 3.682 -2.607 0.00 0.00 H+0 HETATM 196 H UNK 0 -5.870 3.829 0.190 0.00 0.00 H+0 HETATM 197 H UNK 0 -3.974 1.099 0.298 0.00 0.00 H+0 HETATM 198 H UNK 0 -3.635 2.803 2.731 0.00 0.00 H+0 HETATM 199 H UNK 0 -4.140 0.849 4.056 0.00 0.00 H+0 HETATM 200 H UNK 0 -4.179 -0.245 2.577 0.00 0.00 H+0 HETATM 201 H UNK 0 -6.086 1.105 1.696 0.00 0.00 H+0 HETATM 202 H UNK 0 -5.906 -0.866 3.732 0.00 0.00 H+0 HETATM 203 H UNK 0 -6.889 0.370 4.523 0.00 0.00 H+0 HETATM 204 H UNK 0 -7.495 -0.282 2.986 0.00 0.00 H+0 HETATM 205 H UNK 0 -7.278 2.424 3.711 0.00 0.00 H+0 HETATM 206 H UNK 0 -6.072 3.263 2.716 0.00 0.00 H+0 HETATM 207 H UNK 0 -5.648 2.577 4.361 0.00 0.00 H+0 HETATM 208 H UNK 0 -2.275 1.584 4.606 0.00 0.00 H+0 HETATM 209 H UNK 0 -0.355 0.350 5.122 0.00 0.00 H+0 HETATM 210 H UNK 0 2.435 0.633 4.790 0.00 0.00 H+0 HETATM 211 H UNK 0 2.506 -0.383 1.922 0.00 0.00 H+0 HETATM 212 H UNK 0 4.643 -3.338 3.280 0.00 0.00 H+0 HETATM 213 H UNK 0 4.155 1.467 2.185 0.00 0.00 H+0 HETATM 214 H UNK 0 5.754 0.420 0.995 0.00 0.00 H+0 HETATM 215 H UNK 0 5.804 -1.009 2.134 0.00 0.00 H+0 HETATM 216 H UNK 0 4.513 -0.842 0.907 0.00 0.00 H+0 HETATM 217 H UNK 0 6.111 -0.032 3.808 0.00 0.00 H+0 HETATM 218 H UNK 0 5.572 1.641 3.978 0.00 0.00 H+0 HETATM 219 H UNK 0 4.585 0.334 4.739 0.00 0.00 H+0 HETATM 220 H UNK 0 1.379 2.154 5.532 0.00 0.00 H+0 HETATM 221 H UNK 0 -0.433 3.922 3.861 0.00 0.00 H+0 HETATM 222 H UNK 0 1.019 4.413 4.768 0.00 0.00 H+0 HETATM 223 H UNK 0 1.281 3.418 3.339 0.00 0.00 H+0 HETATM 224 H UNK 0 0.043 3.569 6.774 0.00 0.00 H+0 HETATM 225 H UNK 0 -0.653 1.922 6.845 0.00 0.00 H+0 HETATM 226 H UNK 0 -1.465 3.186 5.799 0.00 0.00 H+0 HETATM 227 H UNK 0 -2.700 8.975 -2.356 0.00 0.00 H+0 HETATM 228 H UNK 0 -3.796 7.899 -0.352 0.00 0.00 H+0 HETATM 229 H UNK 0 -4.851 8.745 -1.501 0.00 0.00 H+0 HETATM 230 H UNK 0 -4.869 6.983 -1.551 0.00 0.00 H+0 HETATM 231 H UNK 0 -4.876 7.676 -3.678 0.00 0.00 H+0 HETATM 232 H UNK 0 -3.398 7.082 -4.457 0.00 0.00 H+0 HETATM 233 H UNK 0 -3.654 8.852 -4.360 0.00 0.00 H+0 HETATM 234 H UNK 0 4.558 4.814 -5.146 0.00 0.00 H+0 HETATM 235 H UNK 0 5.095 4.230 -8.046 0.00 0.00 H+0 HETATM 236 H UNK 0 4.038 5.706 -7.740 0.00 0.00 H+0 HETATM 237 H UNK 0 5.643 5.529 -6.969 0.00 0.00 H+0 HETATM 238 H UNK 0 4.748 2.467 -5.021 0.00 0.00 H+0 HETATM 239 H UNK 0 4.504 2.232 -6.800 0.00 0.00 H+0 HETATM 240 H UNK 0 5.980 3.110 -6.161 0.00 0.00 H+0 HETATM 241 H UNK 0 2.161 -0.120 -7.579 0.00 0.00 H+0 HETATM 242 H UNK 0 2.058 -0.212 -10.413 0.00 0.00 H+0 HETATM 243 H UNK 0 0.383 0.172 -10.077 0.00 0.00 H+0 HETATM 244 H UNK 0 1.131 -1.353 -9.419 0.00 0.00 H+0 HETATM 245 H UNK 0 3.611 0.937 -8.616 0.00 0.00 H+0 HETATM 246 H UNK 0 -3.065 -2.570 -7.332 0.00 0.00 H+0 HETATM 247 H UNK 0 -4.982 -1.169 -8.294 0.00 0.00 H+0 HETATM 248 H UNK 0 -4.049 0.284 -7.846 0.00 0.00 H+0 HETATM 249 H UNK 0 -3.429 -0.949 -9.104 0.00 0.00 H+0 HETATM 250 H UNK 0 -4.294 -1.077 -5.088 0.00 0.00 H+0 HETATM 251 H UNK 0 -5.430 -1.142 -6.435 0.00 0.00 H+0 HETATM 252 H UNK 0 -4.853 -2.697 -5.831 0.00 0.00 H+0 CONECT 1 2 116 117 118 CONECT 2 1 3 4 119 CONECT 3 2 120 121 122 CONECT 4 2 5 123 124 CONECT 5 4 6 49 125 CONECT 6 5 7 126 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 18 127 CONECT 10 9 11 128 129 CONECT 11 10 12 17 CONECT 12 11 13 130 CONECT 13 12 14 131 CONECT 14 13 15 16 CONECT 15 14 132 CONECT 16 14 17 133 CONECT 17 16 11 134 CONECT 18 9 19 135 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 46 136 CONECT 22 21 23 137 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 30 138 CONECT 26 25 27 139 140 CONECT 27 26 28 29 141 CONECT 28 27 142 143 144 CONECT 29 27 145 146 147 CONECT 30 25 31 148 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 35 149 CONECT 34 33 150 151 152 CONECT 35 33 36 153 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 43 154 CONECT 39 38 40 155 156 CONECT 40 39 41 42 157 CONECT 41 40 158 159 160 CONECT 42 40 161 162 163 CONECT 43 38 44 164 CONECT 44 43 45 165 CONECT 45 44 CONECT 46 21 47 48 166 CONECT 47 46 167 168 169 CONECT 48 46 170 171 172 CONECT 49 5 50 51 CONECT 50 49 CONECT 51 49 52 173 CONECT 52 51 53 113 174 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 175 CONECT 56 55 57 110 176 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 177 CONECT 60 59 61 107 178 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 179 CONECT 64 63 65 69 180 CONECT 65 64 66 181 182 CONECT 66 65 67 68 183 CONECT 67 66 184 185 186 CONECT 68 66 187 188 189 CONECT 69 64 70 71 CONECT 70 69 CONECT 71 69 72 190 CONECT 72 71 73 104 191 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 192 CONECT 76 75 77 79 193 CONECT 77 76 78 194 195 CONECT 78 77 196 CONECT 79 76 80 81 CONECT 80 79 CONECT 81 79 82 197 CONECT 82 81 83 87 198 CONECT 83 82 84 199 200 CONECT 84 83 85 86 201 CONECT 85 84 202 203 204 CONECT 86 84 205 206 207 CONECT 87 82 88 89 CONECT 88 87 CONECT 89 87 90 208 CONECT 90 89 91 101 209 CONECT 91 90 92 93 CONECT 92 91 CONECT 93 91 94 210 CONECT 94 93 95 98 211 CONECT 95 94 96 97 CONECT 96 95 CONECT 97 95 212 CONECT 98 94 99 100 213 CONECT 99 98 214 215 216 CONECT 100 98 217 218 219 CONECT 101 90 102 103 220 CONECT 102 101 221 222 223 CONECT 103 101 224 225 226 CONECT 104 72 105 106 227 CONECT 105 104 228 229 230 CONECT 106 104 231 232 233 CONECT 107 60 108 109 234 CONECT 108 107 235 236 237 CONECT 109 107 238 239 240 CONECT 110 56 111 112 241 CONECT 111 110 242 243 244 CONECT 112 110 245 CONECT 113 52 114 115 246 CONECT 114 113 247 248 249 CONECT 115 113 250 251 252 CONECT 116 1 CONECT 117 1 CONECT 118 1 CONECT 119 2 CONECT 120 3 CONECT 121 3 CONECT 122 3 CONECT 123 4 CONECT 124 4 CONECT 125 5 CONECT 126 6 CONECT 127 9 CONECT 128 10 CONECT 129 10 CONECT 130 12 CONECT 131 13 CONECT 132 15 CONECT 133 16 CONECT 134 17 CONECT 135 18 CONECT 136 21 CONECT 137 22 CONECT 138 25 CONECT 139 26 CONECT 140 26 CONECT 141 27 CONECT 142 28 CONECT 143 28 CONECT 144 28 CONECT 145 29 CONECT 146 29 CONECT 147 29 CONECT 148 30 CONECT 149 33 CONECT 150 34 CONECT 151 34 CONECT 152 34 CONECT 153 35 CONECT 154 38 CONECT 155 39 CONECT 156 39 CONECT 157 40 CONECT 158 41 CONECT 159 41 CONECT 160 41 CONECT 161 42 CONECT 162 42 CONECT 163 42 CONECT 164 43 CONECT 165 44 CONECT 166 46 CONECT 167 47 CONECT 168 47 CONECT 169 47 CONECT 170 48 CONECT 171 48 CONECT 172 48 CONECT 173 51 CONECT 174 52 CONECT 175 55 CONECT 176 56 CONECT 177 59 CONECT 178 60 CONECT 179 63 CONECT 180 64 CONECT 181 65 CONECT 182 65 CONECT 183 66 CONECT 184 67 CONECT 185 67 CONECT 186 67 CONECT 187 68 CONECT 188 68 CONECT 189 68 CONECT 190 71 CONECT 191 72 CONECT 192 75 CONECT 193 76 CONECT 194 77 CONECT 195 77 CONECT 196 78 CONECT 197 81 CONECT 198 82 CONECT 199 83 CONECT 200 83 CONECT 201 84 CONECT 202 85 CONECT 203 85 CONECT 204 85 CONECT 205 86 CONECT 206 86 CONECT 207 86 CONECT 208 89 CONECT 209 90 CONECT 210 93 CONECT 211 94 CONECT 212 97 CONECT 213 98 CONECT 214 99 CONECT 215 99 CONECT 216 99 CONECT 217 100 CONECT 218 100 CONECT 219 100 CONECT 220 101 CONECT 221 102 CONECT 222 102 CONECT 223 102 CONECT 224 103 CONECT 225 103 CONECT 226 103 CONECT 227 104 CONECT 228 105 CONECT 229 105 CONECT 230 105 CONECT 231 106 CONECT 232 106 CONECT 233 106 CONECT 234 107 CONECT 235 108 CONECT 236 108 CONECT 237 108 CONECT 238 109 CONECT 239 109 CONECT 240 109 CONECT 241 110 CONECT 242 111 CONECT 243 111 CONECT 244 111 CONECT 245 112 CONECT 246 113 CONECT 247 114 CONECT 248 114 CONECT 249 114 CONECT 250 115 CONECT 251 115 CONECT 252 115 MASTER 0 0 0 0 0 0 0 0 252 0 504 0 END SMILES for NP0014360 (Kolossin A)[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C([H])=O)C([H])([H])C([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])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0014360 (Kolossin A)InChI=1S/C80H137N15O20/c1-37(2)29-52(81-36-97)67(101)82-48(23)66(100)83-53(30-38(3)4)69(103)89-59(42(11)12)74(108)87-57(34-50-25-27-51(99)28-26-50)68(102)84-54(31-39(5)6)70(104)92-63(46(19)20)78(112)95-65(49(24)98)79(113)93-61(44(15)16)75(109)86-56(33-41(9)10)72(106)90-60(43(13)14)76(110)88-58(35-96)73(107)85-55(32-40(7)8)71(105)91-62(45(17)18)77(111)94-64(47(21)22)80(114)115/h25-28,36-49,52-65,96,98-99H,29-35H2,1-24H3,(H,81,97)(H,82,101)(H,83,100)(H,84,102)(H,85,107)(H,86,109)(H,87,108)(H,88,110)(H,89,103)(H,90,106)(H,91,105)(H,92,104)(H,93,113)(H,94,111)(H,95,112)(H,114,115)/t48-,49+,52+,53+,54-,55-,56+,57+,58+,59-,60-,61-,62+,63+,64-,65+/m0/s1 3D Structure for NP0014360 (Kolossin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C80H137N15O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1629.0610 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1628.01643 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-[(2R)-2-[(2S)-2-[(2R)-3-hydroxy-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2R,3R)-3-hydroxy-2-[(2R)-2-{2-[(2R)-3-(4-hydroxyphenyl)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-formamido-4-methylpentanamido]propanamido]-4-methylpentanamido]-3-methylbutanamido]propanamido]-4-methylpentanamido}-3-methylbutanamido]butanamido]-3-methylbutanamido]-4-methylpentanamido]-3-methylbutanamido]propanamido]-4-methylpentanamido]-3-methylbutanamido]-3-methylbutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-[(2R)-2-[(2S)-2-[(2R)-3-hydroxy-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2R,3R)-3-hydroxy-2-[(2R)-2-{2-[(2R)-3-(4-hydroxyphenyl)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-formamido-4-methylpentanamido]propanamido]-4-methylpentanamido]-3-methylbutanamido]propanamido]-4-methylpentanamido}-3-methylbutanamido]butanamido]-3-methylbutanamido]-4-methylpentanamido]-3-methylbutanamido]propanamido]-4-methylpentanamido]-3-methylbutanamido]-3-methylbutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C[C@@H](NC=O)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C(C)C)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C80H137N15O20/c1-37(2)29-52(81-36-97)67(101)82-48(23)66(100)83-53(30-38(3)4)69(103)89-59(42(11)12)74(108)87-57(34-50-25-27-51(99)28-26-50)68(102)84-54(31-39(5)6)70(104)92-63(46(19)20)78(112)95-65(49(24)98)79(113)93-61(44(15)16)75(109)86-56(33-41(9)10)72(106)90-60(43(13)14)76(110)88-58(35-96)73(107)85-55(32-40(7)8)71(105)91-62(45(17)18)77(111)94-64(47(21)22)80(114)115/h25-28,36-49,52-65,96,98-99H,29-35H2,1-24H3,(H,81,97)(H,82,101)(H,83,100)(H,84,102)(H,85,107)(H,86,109)(H,87,108)(H,88,110)(H,89,103)(H,90,106)(H,91,105)(H,92,104)(H,93,113)(H,94,111)(H,95,112)(H,114,115)/t48-,49+,52+,53+,54-,55-,56+,57+,58+,59-,60-,61-,62+,63+,64-,65+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZAPPZLPCBZYMIJ-HBMHPLBUSA-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 | NPA020256 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78441567 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588766 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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