BioLiP

PDB

BioLiP

PDB CCD ID:

9G5

Number of entries in BioLiP:

Chemical formula:

C26 H24 Cl N3 O3

InChI:

InChI=1S/C26H24ClN3O3/c1-29-10-3-11-30(13-12-29)26(32)18-5-2-4-17(14-18)24-9-7-20(33-24)16-22-21-15-19(27)6-8-23(21)28-25(22)31/h2,4-9,14-16H,3,10-13H2,1H3,(H,28,31)/b22-16+

InChIKey:

KGBPLKOPSFDBOX-CJLVFECKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1CCCN(CC1)C(=O)c2cccc(c2)c3oc(cc3)C=C4C(=O)Nc5ccc(Cl)cc45
OpenEye OEToolkits 2.0.6	CN1CCCN(CC1)C(=O)c2cccc(c2)c3ccc(o3)/C=C/4\c5cc(ccc5NC4=O)Cl
OpenEye OEToolkits 2.0.6	CN1CCCN(CC1)C(=O)c2cccc(c2)c3ccc(o3)C=C4c5cc(ccc5NC4=O)Cl
CACTVS 3.385	CN1CCCN(CC1)C(=O)c2cccc(c2)c3oc(cc3)\C=C4\C(=O)Nc5ccc(Cl)cc45

Name:

(3~{E})-5-chloranyl-3-[[5-[3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]phenyl]furan-2-yl]methylidene]-1~{H}-indol-2-one

ChEMBL:

CHEMBL2037200

ZINC:

ZINC000084727591

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).