BioLiP

PDB

BioLiP

PDB CCD ID:

88J

Number of entries in BioLiP:

Chemical formula:

C27 H24 Cl N5 O

InChI:

InChI=1S/C27H24ClN5O/c1-32(2)26-24(18-7-5-4-6-8-18)25(28)21-15-20(9-10-22(21)31-26)27(34,19-11-13-29-14-12-19)23-16-30-17-33(23)3/h4-17,34H,1-3H3/t27-/m1/s1

InChIKey:

SEJAMGYPDDPTHR-HHHXNRCGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cn1cncc1C(c2ccncc2)(c3ccc4c(c3)c(c(c(n4)N(C)C)c5ccccc5)Cl)O
CACTVS 3.385	CN(C)c1nc2ccc(cc2c(Cl)c1c3ccccc3)[C](O)(c4ccncc4)c5cncn5C
ACDLabs 12.01	c1ccc(cc1)c3c(N(C)C)nc2ccc(cc2c3Cl)C(c4ccncc4)(c5cncn5C)O
CACTVS 3.385	CN(C)c1nc2ccc(cc2c(Cl)c1c3ccccc3)[C@](O)(c4ccncc4)c5cncn5C
OpenEye OEToolkits 2.0.6	Cn1cncc1[C@@](c2ccncc2)(c3ccc4c(c3)c(c(c(n4)N(C)C)c5ccccc5)Cl)O

Name:

(S)-[4-chloro-2-(dimethylamino)-3-phenylquinolin-6-yl](1-methyl-1H-imidazol-5-yl)(pyridin-4-yl)methanol

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).