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BioLiP

PDB CCD ID: S0X
Number of entries in BioLiP: 2
Chemical formula: C27 H27 Cl N4 O2
InChI: InChI=1S/C27H27ClN4O2/c28-21-8-7-20-15-31(16-25(33)30-12-18-5-6-18)17-27(23(20)11-21)9-10-32(26(27)34)24-14-29-13-19-3-1-2-4-22(19)24/h1-4,7-8,11,13-14,18H,5-6,9-10,12,15-17H2,(H,30,33)/t27-/m1/s1
InChIKey: RIGXBQKBYSFBJB-HHHXNRCGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)CC(=O)NCC6CC6
CACTVS 3.385Clc1ccc2CN(CC(=O)NCC3CC3)C[C@]4(CCN(C4=O)c5cncc6ccccc56)c2c1
CACTVS 3.385Clc1ccc2CN(CC(=O)NCC3CC3)C[C]4(CCN(C4=O)c5cncc6ccccc56)c2c1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CN(Cc5c4cc(cc5)Cl)CC(=O)NCC6CC6
ACDLabs 12.01Clc1ccc2CN(CC3(CCN(C3=O)c3cncc4ccccc43)c2c1)CC(=O)NCC1CC1
Name:2-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-(cyclopropylmethyl)acetamide
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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