BioLiP

PDB

BioLiP

PDB CCD ID:

3NC

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.370	N[C@H]1CC[C@H](CC1)C(=O)Nc2cc3C=CNC(=O)c3cc2Cl
CACTVS 3.370	N[CH]1CC[CH](CC1)C(=O)Nc2cc3C=CNC(=O)c3cc2Cl
ACDLabs 12.01	O=C(Nc2c(Cl)cc1c(C=CNC1=O)c2)C3CCC(N)CC3
OpenEye OEToolkits 1.7.0	c1c2c(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, Lydia 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).