BioLiP

PDB

BioLiP

PDB CCD ID:

X2K

Number of entries in BioLiP:

Chemical formula:

C15 H15 N3 O

InChI:

InChI=1S/C15H15N3O/c1-8-5-9(2)17-14(8)7-12-11-6-10(16)3-4-13(11)18-15(12)19/h3-7,17H,16H2,1-2H3,(H,18,19)/b12-7-

InChIKey:

XYONNOXYJMPBMA-GHXNOFRVSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C2C(\c1cc(ccc1N2)N)=C/c3c(cc(n3)C)C
CACTVS 3.352	Cc1[nH]c(C=C2C(=O)Nc3ccc(N)cc23)c(C)c1
CACTVS 3.352	Cc1[nH]c(\C=C\2C(=O)Nc3ccc(N)cc\23)c(C)c1
OpenEye OEToolkits 1.6.1	Cc1cc([nH]c1C=C2c3cc(ccc3NC2=O)N)C
OpenEye OEToolkits 1.6.1	Cc1cc([nH]c1\C=C/2\c3cc(ccc3NC2=O)N)C

Name:

(3Z)-5-amino-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1,3-dihydro-2H-indol-2-one

ChEMBL:

CHEMBL597181

ZINC:

ZINC000045364366

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).