BioLiP

PDB

BioLiP

PDB CCD ID:

A1BPI

Number of entries in BioLiP:

Chemical formula:

C15 H18 N4 O2

InChI:

InChI=1S/C15H18N4O2/c1-18-9-12-10(3-2-4-13(12)17-18)7-14(20)19-6-5-11(8-19)15(16)21/h2-4,9,11H,5-8H2,1H3,(H2,16,21)/t11-/m0/s1

InChIKey:

BRQFGLOHPDECRA-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cn1cc2c(cccc2n1)CC(=O)N3CC[C@@H](C3)C(=O)N
CACTVS 3.385	Cn1cc2c(CC(=O)N3CC[CH](C3)C(N)=O)cccc2n1
OpenEye OEToolkits 3.1.0.0	Cn1cc2c(cccc2n1)CC(=O)N3CCC(C3)C(=O)N
ACDLabs 14.52	NC(=O)C1CCN(C1)C(=O)Cc1cccc2nn(C)cc12
CACTVS 3.385	Cn1cc2c(CC(=O)N3CC[C@@H](C3)C(N)=O)cccc2n1

Name:

(3S)-1-[(2-methyl-2H-indazol-4-yl)acetyl]pyrrolidine-3-carboxamide

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).