BioLiP

PDB

BioLiP

PDB CCD ID:

Y8C

Number of entries in BioLiP:

Chemical formula:

C19 H21 Cl N6 O

InChI:

InChI=1S/C19H21ClN6O/c20-13-3-1-4-14(9-13)22-10-17(27)25-15-5-2-8-26(11-15)19-16-6-7-21-18(16)23-12-24-19/h1,3-4,6-7,9,12,15,22H,2,5,8,10-11H2,(H,25,27)(H,21,23,24)/t15-/m1/s1

InChIKey:

SPSNKQVUYDXOGY-OAHLLOKOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Cl)NCC(=O)N[C@@H]2CCCN(C2)c3c4cc[nH]c4ncn3
ACDLabs 12.01	Clc1cccc(c1)NCC(=O)NC1CCCN(C1)c1ncnc2[NH]ccc12
CACTVS 3.385	Clc1cccc(NCC(=O)N[CH]2CCCN(C2)c3ncnc4[nH]ccc34)c1
CACTVS 3.385	Clc1cccc(NCC(=O)N[C@@H]2CCCN(C2)c3ncnc4[nH]ccc34)c1
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Cl)NCC(=O)NC2CCCN(C2)c3c4cc[nH]c4ncn3

Name:

N~2~-(3-chlorophenyl)-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]glycinamide

ZINC:

ZINC000116450174

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).