BioLiP

PDB

BioLiP

PDB CCD ID:

H34

Number of entries in BioLiP:

Chemical formula:

C23 H26 Cl N5 O

InChI:

InChI=1S/C23H26ClN5O/c24-17-4-5-19-20(11-17)26-21-10-15-7-14(8-16(9-15)22(21)23(19)25)3-1-2-6-29-12-18(13-30)27-28-29/h4-5,7,11-12,15-16,30H,1-3,6,8-10,13H2,(H2,25,26)/t15-,16+/m0/s1

InChIKey:

MHMXFYDLGYPRNA-JKSUJKDBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1c2ccc(Cl)cc2nc3C[C@@H]4C[C@@H](CC(=C4)CCCCn5cc(CO)nn5)c13
ACDLabs 12.01	Clc2ccc1c(N)c4c(nc1c2)CC5C=C(CCCCn3nnc(c3)CO)CC4C5
CACTVS 3.385	Nc1c2ccc(Cl)cc2nc3C[CH]4C[CH](CC(=C4)CCCCn5cc(CO)nn5)c13
OpenEye OEToolkits 1.9.2	c1cc2c(cc1Cl)nc3c(c2N)[C@H]4C[C@@H](C3)C=C(C4)CCCCn5cc(nn5)CO
OpenEye OEToolkits 1.9.2	c1cc2c(cc1Cl)nc3c(c2N)C4CC(C3)C=C(C4)CCCCn5cc(nn5)CO

Name:

(1-{4-[(7S,11S)-12-AMINO-3-CHLORO-6,7,10,11-TETRAHYDRO-7,11-METHANOCYCLOOCTA[B]QUINOLIN-9-YL]BUTYL}-1H-1,2,3-TRIAZOL-4-YL)METHANOL

ZINC:

ZINC000095920795

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).