BioLiP

PDB

BioLiP

PDB CCD ID:

DQJ

Number of entries in BioLiP:

Chemical formula:

C15 H22 N4 O2

InChI:

InChI=1S/C15H22N4O2/c1-9(2)12-7-13(18-17-12)15(21)19-6-5-11(8-19)16-14(20)10-3-4-10/h7,9-11H,3-6,8H2,1-2H3,(H,16,20)(H,17,18)/t11-/m0/s1

InChIKey:

CXEXTVGTDZRKJS-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)c1[nH]nc(c1)C(=O)N2CC[C@@H](C2)NC(=O)C3CC3
OpenEye OEToolkits 2.0.6	CC(C)c1cc(n[nH]1)C(=O)N2CCC(C2)NC(=O)C3CC3
OpenEye OEToolkits 2.0.6	CC(C)c1cc(n[nH]1)C(=O)N2CC[C@@H](C2)NC(=O)C3CC3
CACTVS 3.385	CC(C)c1[nH]nc(c1)C(=O)N2CC[CH](C2)NC(=O)C3CC3
ACDLabs 12.01	C(N2CCC(NC(C1CC1)=O)C2)(c3cc(C(C)C)nn3)=O

Name:

N-{(3S)-1-[5-(propan-2-yl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide

ChEMBL:

CHEMBL4067490

ZINC:

ZINC000669678957

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).