BioLiP

PDB

BioLiP

PDB CCD ID:

A1B43

Number of entries in BioLiP:

Chemical formula:

C13 H18 N4 O2

InChI:

InChI=1S/C13H18N4O2/c1-16-6-8(5-15-16)2-12(18)17-7-10(13(14)19)3-9-4-11(9)17/h5-6,9-11H,2-4,7H2,1H3,(H2,14,19)/t9?,10-,11+/m0/s1

InChIKey:

RWVQDFULFQCOIU-QXXIUIOUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cn1cc(cn1)CC(=O)N2C[C@H](C[C@@H]3[C@H]2C3)C(=O)N
ACDLabs 14.52	O=C(Cc1cn(C)nc1)N1CC(CC2CC21)C(N)=O
OpenEye OEToolkits 3.1.0.0	Cn1cc(cn1)CC(=O)N2CC(CC3C2C3)C(=O)N
CACTVS 3.385	Cn1cc(CC(=O)N2C[C@H](C[C@H]3C[C@@H]23)C(N)=O)cn1
CACTVS 3.385	Cn1cc(CC(=O)N2C[CH](C[CH]3C[CH]23)C(N)=O)cn1

Name:

(1S,4S,6R)-2-[(1-methyl-1H-pyrazol-4-yl)acetyl]-2-azabicyclo[4.1.0]heptane-4-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).