BioLiP

PDB

BioLiP

PDB CCD ID:

517

Number of entries in BioLiP:

Chemical formula:

C15 H14 N4 O2

InChI:

InChI=1S/C15H14N4O2/c1-8(11-3-2-6-17-11)13-10-7-9(18-15(16)21)4-5-12(10)19-14(13)20/h2-8,17H,1H3,(H3,16,18,21)/t8-/m0/s1

InChIKey:

KJDBLWKTHMHALD-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(c1ccc[nH]1)C2=C3C=C(C=CC3=NC2=O)NC(=O)N
CACTVS 3.341	C[CH](c1[nH]ccc1)C2=C3C=C(NC(N)=O)C=CC3=NC2=O
ACDLabs 10.04	O=C(N)NC3=CC=1C(=NC(=O)C=1C(c2cccn2)C)C=C3
CACTVS 3.341	C[C@@H](c1[nH]ccc1)C2=C3C=C(NC(N)=O)C=CC3=NC2=O

Name:

1-{2-OXO-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-5-YL}UREA

DrugBank:

DB07132

ZINC:

ZINC000016052364

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).