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BioLiP

PDB CCD ID: 9WD
Number of entries in BioLiP: 2
Chemical formula: C32 H33 Cl N6 O3
InChI: InChI=1S/C32H33ClN6O3/c1-21(40)38-15-11-23(12-16-38)32(41,29-19-34-20-37(29)2)24-7-10-28-26(18-24)30(33)27(31(36-28)42-3)17-22-5-8-25(9-6-22)39-14-4-13-35-39/h4-10,13-14,18-20,23,41H,11-12,15-17H2,1-3H3/t32-/m1/s1
InChIKey: MAJOOHMQVBMIGI-JGCGQSQUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1nc2ccc(cc2c(Cl)c1Cc3ccc(cc3)n4cccn4)[C](O)(C5CCN(CC5)C(C)=O)c6cncn6C
OpenEye OEToolkits 2.0.6CC(=O)N1CCC(CC1)[C@@](c2ccc3c(c2)c(c(c(n3)OC)Cc4ccc(cc4)n5cccn5)Cl)(c6cncn6C)O
ACDLabs 12.01c4(c(OC)nc3ccc(C(c1cncn1C)(O)C2CCN(C(C)=O)CC2)cc3c4Cl)Cc6ccc(n5nccc5)cc6
OpenEye OEToolkits 2.0.6CC(=O)N1CCC(CC1)C(c2ccc3c(c2)c(c(c(n3)OC)Cc4ccc(cc4)n5cccn5)Cl)(c6cncn6C)O
CACTVS 3.385COc1nc2ccc(cc2c(Cl)c1Cc3ccc(cc3)n4cccn4)[C@](O)(C5CCN(CC5)C(C)=O)c6cncn6C
Name:1-{4-[(R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl]piperidin-1-yl}ethan-1-one
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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