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BioLiP

PDB CCD ID: LPO
Number of entries in BioLiP: 4
Chemical formula: C33 H38 Cl3 N3 O5
InChI: InChI=1S/C33H38Cl3N3O5/c1-21-15-28(35)31(29(36)16-21)44-14-13-43-30-8-4-24(18-38-30)33(41)10-11-37-19-26(33)32(40)39(25-5-6-25)20-23-17-22(9-12-42-2)3-7-27(23)34/h3-4,7-8,15-18,25-26,37,41H,5-6,9-14,19-20H2,1-2H3/t26-,33+/m1/s1
InChIKey: ACRSSIRQZLKXJN-NYFMKLKXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1cc(c(c(c1)Cl)OCCOc2ccc(cn2)C3(CCNCC3C(=O)N(Cc4cc(ccc4Cl)CCOC)C5CC5)O)Cl
OpenEye OEToolkits 1.7.0Cc1cc(c(c(c1)Cl)OCCOc2ccc(cn2)[C@]3(CCNC[C@@H]3C(=O)N(Cc4cc(ccc4Cl)CCOC)C5CC5)O)Cl
CACTVS 3.370COCCc1ccc(Cl)c(CN(C2CC2)C(=O)[CH]3CNCC[C]3(O)c4ccc(OCCOc5c(Cl)cc(C)cc5Cl)nc4)c1
ACDLabs 12.01O=C(N(C1CC1)Cc2cc(ccc2Cl)CCOC)C5C(O)(c4ccc(OCCOc3c(Cl)cc(cc3Cl)C)nc4)CCNC5
CACTVS 3.370COCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]3CNCC[C@]3(O)c4ccc(OCCOc5c(Cl)cc(C)cc5Cl)nc4)c1
Name:(3S,4R)-N-[2-chloro-5-(2-methoxyethyl)benzyl]-N-cyclopropyl-4-{6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]pyridin-3-yl}-4-hydroxypiperidine-3-carboxamide;
(3'S,4'R)-6-[2-(2,6-Dichloro-4-methyl-phenoxy)-ethoxy]-4'-hydroxy-1',2',3',4',5',6'-hexahydro-[3,4']bipyridinyl-3'-carboxylic acid [2-chloro-5-(2-methoxy-ethyl)-benzyl]-cyclopropyl-amide
ChEMBL: CHEMBL1234078
ZINC: ZINC000058638981
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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