BioLiP

PDB

BioLiP

PDB CCD ID:

LPQ

Number of entries in BioLiP:

Chemical formula:

C34 H39 Cl3 N4 O3

InChI:

InChI=1S/C34H39Cl3N4O3/c1-21-14-30(36)33(31(37)15-21)44-13-12-43-32-9-3-23(18-40-32)27-10-11-38-19-28(27)34(42)41(26-6-7-26)20-24-16-22(2-8-29(24)35)17-39-25-4-5-25/h2-3,8-9,14-16,18,25-28,38-39H,4-7,10-13,17,19-20H2,1H3/t27-,28+/m1/s1

InChIKey:

MUNGQQYSICIEKG-IZLXSDGUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	Cc1cc(c(c(c1)Cl)OCCOc2ccc(cn2)[C@H]3CCNC[C@@H]3C(=O)N(Cc4cc(ccc4Cl)CNC5CC5)C6CC6)Cl
OpenEye OEToolkits 1.7.0	Cc1cc(c(c(c1)Cl)OCCOc2ccc(cn2)C3CCNCC3C(=O)N(Cc4cc(ccc4Cl)CNC5CC5)C6CC6)Cl
CACTVS 3.370	Cc1cc(Cl)c(OCCOc2ccc(cn2)[C@H]3CCNC[C@@H]3C(=O)N(Cc4cc(CNC5CC5)ccc4Cl)C6CC6)c(Cl)c1
ACDLabs 12.01	O=C(N(C1CC1)Cc2cc(ccc2Cl)CNC3CC3)C6C(c5ccc(OCCOc4c(Cl)cc(cc4Cl)C)nc5)CCNC6
CACTVS 3.370	Cc1cc(Cl)c(OCCOc2ccc(cn2)[CH]3CCNC[CH]3C(=O)N(Cc4cc(CNC5CC5)ccc4Cl)C6CC6)c(Cl)c1

Name:

(3R,4S)-N-{2-chloro-5-[(cyclopropylamino)methyl]benzyl}-N-cyclopropyl-4-{6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]pyridin-3-yl}piperidine-3-carboxamide;
(3'R,4'S)-6-[2-(2,6-Dichloro-4-methyl-phenoxy)-ethoxy]-1',2',3',4',5',6'-hexahydro-[3,4']bipyridinyl-3'-carboxylic acid (2-chloro-5-cyclopropylaminomethyl-benzyl)-cyclopropyl-amide

ZINC:

ZINC000058638984

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).