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BioLiP

PDB CCD ID: S4X
Number of entries in BioLiP: 2
Chemical formula: C31 H33 Cl N4 O3
InChI: InChI=1S/C31H33ClN4O3/c32-23-6-5-22-15-36(17-28(37)35-30-9-19-7-20(10-30)12-31(39,11-19)18-30)16-26(25(22)8-23)29(38)34-27-14-33-13-21-3-1-2-4-24(21)27/h1-6,8,13-14,19-20,26,39H,7,9-12,15-18H2,(H,34,38)(H,35,37)/t19-,20+,26-,30+,31-/m1/s1
InChIKey: LNPBEFQJZLIQLX-CSUUDFLVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC12C[C@@H]3C[C@H](C1)CC(C3)(C2)NC(=O)CN4C[C@@H](C(=O)Nc5cncc6ccccc56)c7cc(Cl)ccc7C4
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)CC(=O)NC56CC7CC(C5)CC(C7)(C6)O
CACTVS 3.385OC12C[CH]3C[CH](C1)CC(C3)(C2)NC(=O)CN4C[CH](C(=O)Nc5cncc6ccccc56)c7cc(Cl)ccc7C4
ACDLabs 12.01OC12CC3CC(CC(C3)(C2)NC(=O)CN2Cc3ccc(Cl)cc3C(C2)C(=O)Nc2cncc3ccccc32)C1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)CC(=O)NC56C[C@H]7C[C@@H](C5)CC(C7)(C6)O
Name:(4S)-6-chloro-2-(2-{[(1r,3R,5R,7S)-3-hydroxyadamantan-1-yl]amino}-2-oxoethyl)-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
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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