BioLiP

PDB

BioLiP

PDB CCD ID:

A1IAB

Number of entries in BioLiP:

Chemical formula:

C22 H31 N5 O2

InChI:

InChI=1S/C22H31N5O2/c1-14-19(16(3)28)15(2)24-20(14)22(29)27-10-6-7-17(13-27)21-18(11-23-25-21)12-26-8-4-5-9-26/h11,17,24H,4-10,12-13H2,1-3H3,(H,23,25)/t17-/m1/s1

InChIKey:

RNPPZNAWWLYWGC-QGZVFWFLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(c([nH]c1C(=O)N2CCC[C@H](C2)c3c(c[nH]n3)CN4CCCC4)C)C(=O)C
CACTVS 3.385	CC(=O)c1c(C)[nH]c(c1C)C(=O)N2CCC[CH](C2)c3n[nH]cc3CN4CCCC4
CACTVS 3.385	CC(=O)c1c(C)[nH]c(c1C)C(=O)N2CCC[C@H](C2)c3n[nH]cc3CN4CCCC4
OpenEye OEToolkits 2.0.7	Cc1c(c([nH]c1C(=O)N2CCCC(C2)c3c(c[nH]n3)CN4CCCC4)C)C(=O)C

Name:

1-[2,4-dimethyl-5-[(3~{R})-3-[4-(pyrrolidin-1-ylmethyl)-1~{H}-pyrazol-3-yl]piperidin-1-yl]carbonyl-1~{H}-pyrrol-3-yl]ethanone

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).