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BioLiP Library

PDB CCD ID: YIS
Number of entries in BioLiP: 1
Chemical formula: C35 H34 Cl N7 O3 S2
InChI: InChI=1S/C35H34ClN7O3S2/c1-35(2,3)30-19-32(43(41-30)23-12-14-27(45)26(36)18-23)38-34(46)37-20-22-8-4-6-10-28(22)48-24-13-15-31-39-40-33(42(31)21-24)25-9-5-7-11-29(25)47-17-16-44/h4-15,18-19,21,44-45H,16-17,20H2,1-3H3,(H2,37,38,46)
InChIKey: VGEXRDWWPSGZDH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC(C)(C)c1cc(n(n1)c2ccc(c(c2)Cl)O)NC(=O)NCc3ccccc3Sc4ccc5nnc(n5c4)c6ccccc6SCCO
CACTVS 3.370CC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc3ccc4nnc(n4c3)c5ccccc5SCCO)n(n1)c6ccc(O)c(Cl)c6
ACDLabs 12.01Clc1c(O)ccc(c1)n2nc(cc2NC(=O)NCc6ccccc6Sc5cn3c(nnc3c4ccccc4SCCO)cc5)C(C)(C)C
Name:1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)-1H-pyrazol-5-yl]-3-{2-[(3-{2-[(2-hydroxyethyl)sulfanyl]phenyl}[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]benzyl}urea
ChEMBL: CHEMBL1938400
DrugBank: DB12138
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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