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BioLiP

PDB CCD ID: WLW
Number of entries in BioLiP: 1
Chemical formula: C49 H47 Cl F N7 O5 S
InChI: InChI=1S/C49H47ClFN7O5S/c1-30-37-14-11-33(44(30)50)27-58(23-22-57-20-18-56(2)19-21-57)26-31-8-15-39(62-28-36-16-17-52-46(55-36)38-6-4-5-7-40(38)61-3)34(24-31)25-41(49(59)60)63-47-43-42(37)45(64-48(43)54-29-53-47)32-9-12-35(51)13-10-32/h4-17,24,29,41H,18-23,25-28H2,1-3H3,(H,59,60)/t41-/m1/s1
InChIKey: QJRYSHRMBBGWBX-VQJSHJPSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c-2ccc(c1Cl)CN(Cc3ccc(c(c3)C[C@@H](Oc4c5c2c(sc5ncn4)c6ccc(cc6)F)C(=O)O)OCc7ccnc(n7)c8ccccc8OC)CCN9CCN(CC9)C
CACTVS 3.385COc1ccccc1c2nccc(COc3ccc4CN(CCN5CCN(C)CC5)Cc6ccc(c(C)c6Cl)c7c(sc8ncnc(O[C@H](Cc3c4)C(O)=O)c78)c9ccc(F)cc9)n2
ACDLabs 12.01COc1ccccc1c1nccc(n1)COc1ccc2cc1CC(Oc1ncnc3sc(c(c13)c1ccc(CN(CCN3CCN(C)CC3)C2)c(Cl)c1C)c1ccc(F)cc1)C(=O)O
OpenEye OEToolkits 2.0.7Cc1c-2ccc(c1Cl)CN(Cc3ccc(c(c3)CC(Oc4c5c2c(sc5ncn4)c6ccc(cc6)F)C(=O)O)OCc7ccnc(n7)c8ccccc8OC)CCN9CCN(CC9)C
CACTVS 3.385COc1ccccc1c2nccc(COc3ccc4CN(CCN5CCN(C)CC5)Cc6ccc(c(C)c6Cl)c7c(sc8ncnc(O[CH](Cc3c4)C(O)=O)c78)c9ccc(F)cc9)n2
Name:(7R,20P)-18-chloro-1-(4-fluorophenyl)-10-{[(2M)-2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy}-19-methyl-15-[2-(4-methylpiperazin-1-yl)ethyl]-7,8,15,16-tetrahydro-14H-17,20-etheno-9,13-(metheno)-6-oxa-2-thia-3,5,15-triazacyclooctadeca[1,2,3-cd]indene-7-carboxylic acid
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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