BioLiP

PDB

BioLiP

PDB CCD ID:

Y3V

Number of entries in BioLiP:

Chemical formula:

C16 H24 N4 O2

InChI:

InChI=1S/C16H24N4O2/c1-12-11-19(15(21)14-4-3-7-18(14)2)8-9-20(12)16(22)17-10-13-5-6-13/h3-4,7,12-13H,5-6,8-11H2,1-2H3,(H,17,22)/t12-/m0/s1

InChIKey:

XDZATLOJFOESFE-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 2.0.7	C[C@@H]1CN(CCN1C(=O)NCC2CC2)C(=O)c3cccn3C
ACDLabs 12.01	N3(C(=O)c1cccn1C)CCN(C(=O)NCC2CC2)C(C)C3
OpenEye OEToolkits 2.0.7	CC1CN(CCN1C(=O)NCC2CC2)C(=O)c3cccn3C
CACTVS 3.385	C[CH]1CN(CCN1C(=O)NCC2CC2)C(=O)c3cccn3C

Name:

(2S)-N-(cyclopropylmethyl)-2-methyl-4-(1-methyl-1H-pyrrole-2-carbonyl)piperazine-1-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).