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BioLiP

PDB CCD ID: YGY
Number of entries in BioLiP: 16
Chemical formula: C36 H45 Cl N2 O8
InChI: InChI=1S/C36H45ClN2O8/c1-21(2)17-29-34(42)45-27(22(3)31-32(47-31)24-11-8-7-9-12-24)13-10-14-30(40)39-26(19-23-15-16-28(44-6)25(37)18-23)33(41)38-20-36(4,5)35(43)46-29/h7-12,14-16,18,21-22,26-27,29,31-32H,13,17,19-20H2,1-6H3,(H,38,41)(H,39,40)/b14-10-/t22-,26-,27-,29-,31+,32+/m0/s1
InChIKey: LSXOBYNBRKOTIQ-HZMFLOLBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(C[CH]2NC(=O)C=CC[CH](OC(=O)[CH](CC(C)C)OC(=O)C(C)(C)CNC2=O)[CH](C)[CH]3O[CH]3c4ccccc4)cc1Cl
ACDLabs 12.01COc1ccc(cc1Cl)CC1NC(=O)C=CCC(OC(=O)C(OC(=O)C(C)(C)CNC1=O)CC(C)C)C(C)C1OC1c1ccccc1
OpenEye OEToolkits 2.0.7CC(C)CC1C(=O)OC(CC=CC(=O)NC(C(=O)NCC(C(=O)O1)(C)C)Cc2ccc(c(c2)Cl)OC)C(C)C3C(O3)c4ccccc4
CACTVS 3.385COc1ccc(C[C@@H]2NC(=O)\C=C/C[C@H](OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)CNC2=O)[C@H](C)[C@H]3O[C@@H]3c4ccccc4)cc1Cl
OpenEye OEToolkits 2.0.7C[C@@H]([C@@H]1C/C=C\C(=O)N[C@H](C(=O)NCC(C(=O)O[C@H](C(=O)O1)CC(C)C)(C)C)Cc2ccc(c(c2)Cl)OC)[C@@H]3[C@H](O3)c4ccccc4
Name:Cryptophycin 52;
(3S,10S,13Z,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-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
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)(download the PDF file).
  • 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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