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BioLiP

PDB CCD ID: 3NC
Number of entries in BioLiP: 4
Chemical formula: C16 H18 Cl N3 O2
InChI: InChI=1S/C16H18ClN3O2/c17-13-8-12-10(5-6-19-16(12)22)7-14(13)20-15(21)9-1-3-11(18)4-2-9/h5-9,11H,1-4,18H2,(H,19,22)(H,20,21)/t9-,11+
InChIKey: WHXKGHDWNQPZNP-JGZJWPJOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370N[C@H]1CC[C@H](CC1)C(=O)Nc2cc3C=CNC(=O)c3cc2Cl
CACTVS 3.370N[CH]1CC[CH](CC1)C(=O)Nc2cc3C=CNC(=O)c3cc2Cl
ACDLabs 12.01O=C(Nc2c(Cl)cc1c(C=CNC1=O)c2)C3CCC(N)CC3
OpenEye OEToolkits 1.7.0c1c2c(cc(c1NC(=O)C3CCC(CC3)N)Cl)C(=O)NC=C2
Name:cis-4-amino-N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)cyclohexanecarboxamide
ChEMBL: CHEMBL1222571
ZINC: ZINC000101362723
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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