BioLiP

PDB

BioLiP

PDB CCD ID:

A1C20

Number of entries in BioLiP:

Chemical formula:

C27 H33 Cl N4 O3

InChI:

InChI=1S/C27H33ClN4O3/c1-3-25(34)32(15-13-19-16-30-27-26(19)18(2)12-14-29-27)22-8-6-21(7-9-22)31-24(33)17-35-23-10-4-20(28)5-11-23/h4-5,10-12,14,16,21-22H,3,6-9,13,15,17H2,1-2H3,(H,29,30)(H,31,33)/t21-,22-

InChIKey:

ZTFJZVNYYJZCQB-HZCBDIJESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CCC(=O)N(CCc1c[nH]c2c1c(ccn2)C)C3CCC(CC3)NC(=O)COc4ccc(cc4)Cl
CACTVS 3.385	CCC(=O)N(CCc1c[nH]c2nccc(C)c12)[CH]3CC[CH](CC3)NC(=O)COc4ccc(Cl)cc4
CACTVS 3.385	CCC(=O)N(CCc1c[nH]c2nccc(C)c12)[C@@H]3CC[C@H](CC3)NC(=O)COc4ccc(Cl)cc4
ACDLabs 14.52	Clc1ccc(cc1)OCC(=O)NC1CCC(CC1)N(CCc1c[NH]c2nccc(C)c21)C(=O)CC

Name:

N-{(1r,4r)-4-[2-(4-chlorophenoxy)acetamido]cyclohexyl}-N-[2-(4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]propanamide;
N-{(1r,4r)-4-[2-(4-chlorophenoxy)acetamido]cyclohexyl}-N-[2-(4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]prop-2-enamide bound form

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).