BioLiP

PDB

BioLiP

PDB CCD ID:

HUW

Number of entries in BioLiP:

Chemical formula:

C18 H19 Cl N2 O

InChI:

InChI=1S/C18H19ClN2O/c19-13-1-2-14-15(9-13)21-16-8-11-5-10(3-4-22)6-12(7-11)17(16)18(14)20/h1-2,5,9,11-12,22H,3-4,6-8H2,(H2,20,21)/t11-,12+/m0/s1

InChIKey:

GAOPELPOAHCRBF-NWDGAFQWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1c2ccc(Cl)cc2nc3C[C@@H]4C[C@@H](CC(=C4)CCO)c13
OpenEye OEToolkits 1.9.2	c1cc2c(cc1Cl)nc3c(c2N)C4CC(C3)C=C(C4)CCO
OpenEye OEToolkits 1.9.2	c1cc2c(cc1Cl)nc3c(c2N)[C@H]4C[C@@H](C3)C=C(C4)CCO
CACTVS 3.385	Nc1c2ccc(Cl)cc2nc3C[CH]4C[CH](CC(=C4)CCO)c13
ACDLabs 12.01	Clc2ccc1c(N)c3c(nc1c2)CC4C=C(CC3C4)CCO

Name:

HUPRINE W

ZINC:

ZINC000095920794

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).