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BioLiP Library

PDB CCD ID: 8A4
Number of entries in BioLiP: 2
Chemical formula: C31 H25 Cl2 N5 O2
InChI: InChI=1S/C31H25Cl2N5O2/c1-37-19-34-18-28(37)31(39,21-6-9-23(32)10-7-21)22-8-13-27-25(17-22)29(33)26(30(36-27)40-2)16-20-4-11-24(12-5-20)38-15-3-14-35-38/h3-15,17-19,39H,16H2,1-2H3/t31-/m1/s1
InChIKey: UWOBQISTECYGOP-WJOKGBTCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cn1cncc1[C@@](c2ccc(cc2)Cl)(c3ccc4c(c3)c(c(c(n4)OC)Cc5ccc(cc5)n6cccn6)Cl)O
ACDLabs 12.01c1cc4c(cc1C(c2ccc(cc2)Cl)(c3cncn3C)O)c(c(c(OC)n4)Cc5ccc(cc5)n6cccn6)Cl
CACTVS 3.385COc1nc2ccc(cc2c(Cl)c1Cc3ccc(cc3)n4cccn4)[C@](O)(c5ccc(Cl)cc5)c6cncn6C
CACTVS 3.385COc1nc2ccc(cc2c(Cl)c1Cc3ccc(cc3)n4cccn4)[C](O)(c5ccc(Cl)cc5)c6cncn6C
OpenEye OEToolkits 2.0.6Cn1cncc1C(c2ccc(cc2)Cl)(c3ccc4c(c3)c(c(c(n4)OC)Cc5ccc(cc5)n6cccn6)Cl)O
Name:(R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methanol
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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