BioLiP

PDB

BioLiP

PDB CCD ID:

5BH

Number of entries in BioLiP:

Chemical formula:

C29 H43 N3 O6

InChI:

InChI=1S/C29H43N3O6/c1-36-22-17-20(18-23(37-2)25(22)38-3)24(19-11-5-4-6-12-19)27(34)32-16-10-7-13-21(32)26(33)31-29(28(30)35)14-8-9-15-29/h17-19,21,24H,4-16H2,1-3H3,(H2,30,35)(H,31,33)/t21-,24-/m0/s1

InChIKey:

CLJLSNLSXOZRQP-URXFXBBRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(cc(OC)c1OC)[CH](C2CCCCC2)C(=O)N3CCCC[CH]3C(=O)NC4(CCCC4)C(N)=O
CACTVS 3.385	COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)NC4(CCCC4)C(N)=O
OpenEye OEToolkits 1.9.2	COc1cc(cc(c1OC)OC)C(C2CCCCC2)C(=O)N3CCCCC3C(=O)NC4(CCCC4)C(=O)N
OpenEye OEToolkits 1.9.2	COc1cc(cc(c1OC)OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)NC4(CCCC4)C(=O)N
ACDLabs 12.01	C1CCCC1(C(=O)N)NC(=O)C2CCCCN2C(=O)C(c3cc(c(c(c3)OC)OC)OC)C4CCCCC4

Name:

(2S)-N-(1-carbamoylcyclopentyl)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide

ChEMBL:

CHEMBL3793603

ZINC:

ZINC000584904770

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).