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BioLiP

PDB CCD ID: 66P
Number of entries in BioLiP: 2
Chemical formula: C18 H21 N5 O
InChI: InChI=1S/C18H21N5O/c19-11-5-7-12(8-6-11)21-15-9-10-20-18(24)16(15)17-22-13-3-1-2-4-14(13)23-17/h1-4,9-12H,5-8,19H2,(H,22,23)(H2,20,21,24)/t11-,12+
InChIKey: JLWGOAGEDWMEBT-TXEJJXNPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[C@H]1CC[C@H](CC1)NC2=C(C(=O)NC=C2)c3[nH]c4ccccc4n3
ACDLabs 12.01C=1(C=CNC(=O)C=1c2nc3c(n2)cccc3)NC4CCC(CC4)N
OpenEye OEToolkits 2.0.4c1ccc2c(c1)[nH]c(n2)C3=C(C=CNC3=O)NC4CCC(CC4)N
CACTVS 3.385N[CH]1CC[CH](CC1)NC2=C(C(=O)NC=C2)c3[nH]c4ccccc4n3
Name:4-[(4-aminocyclohexyl)amino]-3-(1H-benzimidazol-2-yl)-1H-pyridin-2-one;
4-[(cis-4-aminocyclohexyl)amino]-3-(1H-benzimidazol-2-yl)pyridin-2(1H)-one
ChEMBL: CHEMBL3780091
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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