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BioLiP

PDB CCD ID: A1IHR
Number of entries in BioLiP: 2
Chemical formula: C34 H43 Cl N4 O7
InChI: InChI=1S/C34H43ClN4O7/c1-20(29-30(46-29)22-9-6-5-7-10-22)26-11-8-12-28(40)38-25(18-21-13-14-27(44-4)23(35)17-21)31(41)37-19-34(2,3)33(43)39-24(15-16-36)32(42)45-26/h5-10,12-14,17,20,24-26,29-30H,11,15-16,18-19,36H2,1-4H3,(H,37,41)(H,38,40)(H,39,43)/b12-8+/t20-,24-,25+,26-,29+,30+/m0/s1
InChIKey: MSHHVMADHYNOPF-YKWMBZHHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H]([C@@H]1C/C=C/C(=O)N[C@@H](C(=O)NCC(C(=O)N[C@H](C(=O)O1)CCN)(C)C)Cc2ccc(c(c2)Cl)OC)[C@@H]3[C@H](O3)c4ccccc4
OpenEye OEToolkits 2.0.7CC(C1CC=CC(=O)NC(C(=O)NCC(C(=O)NC(C(=O)O1)CCN)(C)C)Cc2ccc(c(c2)Cl)OC)C3C(O3)c4ccccc4
CACTVS 3.385COc1ccc(C[CH]2NC(=O)C=CC[CH](OC(=O)[CH](CCN)NC(=O)C(C)(C)CNC2=O)[CH](C)[CH]3O[CH]3c4ccccc4)cc1Cl
CACTVS 3.385COc1ccc(C[C@H]2NC(=O)\C=C\C[C@H](OC(=O)[C@H](CCN)NC(=O)C(C)(C)CNC2=O)[C@H](C)[C@H]3O[C@@H]3c4ccccc4)cc1Cl
Name:cryptophycin-uD[Dab];
(3S,10R,13E,16S)-3-(2-azanylethyl)-10-[(3-chloranyl-4-methoxy-phenyl)methyl]-6,6-dimethyl-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1-oxa-4,8,11-triazacyclohexadec-13-ene-2,5,9,12-tetrone
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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