BioLiP

PDB

BioLiP

PDB CCD ID:

XJ1

Number of entries in BioLiP:

Chemical formula:

C19 H22 N4 O2

InChI:

InChI=1S/C19H22N4O2/c20-15-5-7-16(8-6-15)22-18-12-21-11-17(23-18)14-3-1-2-13(10-14)4-9-19(24)25/h1-4,9-12,15-16H,5-8,20H2,(H,22,23)(H,24,25)/b9-4+/t15-,16-

InChIKey:

GPICQYUBSFLTRN-OIQFLZLASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	c1cc(cc(c1)c2cncc(n2)NC3CCC(CC3)N)\C=C\C(=O)O
CACTVS 3.352	N[CH]1CC[CH](CC1)Nc2cncc(n2)c3cccc(C=CC(O)=O)c3
OpenEye OEToolkits 1.6.1	c1cc(cc(c1)c2cncc(n2)NC3CCC(CC3)N)C=CC(=O)O
ACDLabs 10.04	O=C(O)\C=C\c3cccc(c2nc(NC1CCC(N)CC1)cnc2)c3
CACTVS 3.352	N[C@@H]1CC[C@H](CC1)Nc2cncc(n2)c3cccc(\C=C\C(O)=O)c3

Name:

(2E)-3-(3-{6-[(TRANS-4-AMINOCYCLOHEXYL)AMINO]PYRAZIN-2-YL}PHENYL)PROP-2-ENOIC ACID

ChEMBL:

CHEMBL494354

ZINC:

ZINC000100418396

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).