BioLiP

PDB

BioLiP

PDB CCD ID:

SZW

Number of entries in BioLiP:

Chemical formula:

C19 H21 Cl N6

InChI:

InChI=1S/C19H21ClN6/c1-25(14-4-2-8-26(11-14)9-3-7-21)19-17-15-6-5-13(20)10-16(15)24-18(17)22-12-23-19/h5-6,10,12,14H,2-4,8-9,11H2,1H3,(H,22,23,24)/t14-/m0/s1

InChIKey:

DLORPOXOKVMFDB-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(c1c2c3ccc(cc3[nH]c2ncn1)Cl)[C@H]4CCCN(C4)CCC#N
CACTVS 3.385	CN([C@H]1CCCN(CCC#N)C1)c2ncnc3[nH]c4cc(Cl)ccc4c23
OpenEye OEToolkits 2.0.7	CN(c1c2c3ccc(cc3[nH]c2ncn1)Cl)C4CCCN(C4)CCC#N
CACTVS 3.385	CN([CH]1CCCN(CCC#N)C1)c2ncnc3[nH]c4cc(Cl)ccc4c23

Name:

3-[(3~{S})-3-[(7-chloranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-methyl-amino]piperidin-1-yl]propanenitrile

ChEMBL:

CHEMBL5081917

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).