BioLiP

PDB

BioLiP

PDB CCD ID:

A1IAA

Number of entries in BioLiP:

Chemical formula:

C18 H29 N3 O2

InChI:

InChI=1S/C18H29N3O2/c1-5-7-15-16(13(4)22)12(3)20-17(15)18(23)21-9-6-8-14(10-21)11(2)19/h11,14,20H,5-10,19H2,1-4H3/t11-,14-/m1/s1

InChIKey:

OWYUHPPXERUPEI-BXUZGUMPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCc1c(c([nH]c1C(=O)N2CCC[C@H](C2)[C@@H](C)N)C)C(=O)C
CACTVS 3.385	CCCc1c([nH]c(C)c1C(C)=O)C(=O)N2CCC[C@H](C2)[C@@H](C)N
OpenEye OEToolkits 2.0.7	CCCc1c(c([nH]c1C(=O)N2CCCC(C2)C(C)N)C)C(=O)C
CACTVS 3.385	CCCc1c([nH]c(C)c1C(C)=O)C(=O)N2CCC[CH](C2)[CH](C)N

Name:

1-[5-[(3~{R})-3-[(1~{R})-1-azanylethyl]piperidin-1-yl]carbonyl-2-methyl-4-propyl-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).