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BioLiP

PDB CCD ID: RLR
Number of entries in BioLiP: 1
Chemical formula: C23 H21 Cl N4 O2
InChI: InChI=1S/C23H21ClN4O2/c24-16-6-5-15-12-28(21-7-8-26-23(21)30)13-19(18(15)9-16)22(29)27-20-11-25-10-14-3-1-2-4-17(14)20/h1-6,9-11,19,21H,7-8,12-13H2,(H,26,30)(H,27,29)/t19-,21-/m1/s1
InChIKey: TUGUABFGTODCQJ-TZIWHRDSSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1NCCC1N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
CACTVS 3.385Clc1ccc2CN(C[CH](C(=O)Nc3cncc4ccccc34)c2c1)[CH]5CCNC5=O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)[C@@H]5CCNC5=O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)C5CCNC5=O
CACTVS 3.385Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)[C@@H]5CCNC5=O
Name:(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(3R)-2-oxopyrrolidin-3-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)(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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