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- ChemComp-YNP: Cryptophycin 1 -

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Basic information

EntryDatabase: PDB chemical components / ID: YNP
NameName: Cryptophycin 1
Synonyms: (3S,6R,10S,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-{(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl}-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

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Chemical information

Composition
Formula: C35H43ClN2O8 / Number of atoms: 89 / Formula weight: 655.178 / Formal charge: 0
Others

7m18

Type: non-polymer / PDB classification: HETAIN / Three letter code: YNP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7M18
History
Create componentMar 15, 2021
Initial releaseSep 8, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01COc1ccc(cc1Cl)CC1NC(=O)C=CCC(OC(=O)C(OC(=O)C(C)CNC1=O)CC(C)C)C(C)C1OC1c1ccccc1
CACTVS 3.385COc1ccc(C[CH]2NC(=O)C=CC[CH](OC(=O)[CH](CC(C)C)OC(=O)[CH](C)CNC2=O)[CH](C)[CH]3O[CH]3c4ccccc4)cc1Cl
OpenEye OEToolkits 2.0.7CC1CNC(=O)C(NC(=O)C=CCC(OC(=O)C(OC1=O)CC(C)C)C(C)C2C(O2)c3ccccc3)Cc4ccc(c(c4)Cl)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(C[C@@H]2NC(=O)/C=C/C[C@H](OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)[C@H](C)[C@H]3O[C@@H]3c4ccccc4)cc1Cl
OpenEye OEToolkits 2.0.7C[C@@H]1CNC(=O)[C@@H](NC(=O)/C=C/C[C@H](OC(=O)[C@@H](OC1=O)CC(C)C)[C@H](C)[C@@H]2[C@H](O2)c3ccccc3)Cc4ccc(c(c4)Cl)OC

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InChI

InChI 1.03InChI=1S/C35H43ClN2O8/c1-20(2)16-29-35(42)44-27(22(4)31-32(46-31)24-10-7-6-8-11-24)12-9-13-30(39)38-26(33(40)37-19-21(3)34(41)45-29)18-23-14-15-28(43-5)25(36)17-23/h6-11,13-15,17,20-22,26-27,29,31-32H,12,16,18-19H2,1-5H3,(H,37,40)(H,38,39)/b13-9+/t21-,22+,26+,27+,29+,31-,32-/m1/s1

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InChIKey

InChI 1.03PSNOPSMXOBPNNV-XUMGCJJFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S,6R,10S,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-{(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl}-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
OpenEye OEToolkits 2.0.7(3~{S},6~{R},10~{S},13~{E},16~{S})-10-[(3-chloranyl-4-methoxy-phenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(1~{S})-1-[(2~{R},3~{R})-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

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PDB entries

Showing all 2 items

PDB-7m18:
HeLa-tubulin in complex with cryptophycin 1

PDB-7m20:
18-mer HeLa-tubulin rings in complex with Cryptophycin 1

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