SEQ2FUN

BioLiP

PDB CCD ID: D99
Number of entries in BioLiP: 1
Chemical formula: C28 H34 Cl2 N2 O5
InChI: InChI=1S/C28H34Cl2N2O5/c1-28(2,3)17-32(25(34)13-12-24(33)31-14-6-7-18(16-31)27(36)37)23-11-10-19(29)15-21(23)26(35)20-8-4-5-9-22(20)30/h4-5,8-11,15,18,26,35H,6-7,12-14,16-17H2,1-3H3,(H,36,37)/t18-,26-/m1/s1
InChIKey: SGSZXPGOMQXFLD-WXTAPIANSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)(C)CN(c1ccc(cc1C(c2ccccc2Cl)O)Cl)C(=O)CCC(=O)N3CCCC(C3)C(=O)O
CACTVS 3.370CC(C)(C)CN(C(=O)CCC(=O)N1CCC[C@H](C1)C(O)=O)c2ccc(Cl)cc2[C@H](O)c3ccccc3Cl
OpenEye OEToolkits 1.7.0CC(C)(C)CN(c1ccc(cc1[C@@H](c2ccccc2Cl)O)Cl)C(=O)CCC(=O)N3CCC[C@H](C3)C(=O)O
CACTVS 3.370CC(C)(C)CN(C(=O)CCC(=O)N1CCC[CH](C1)C(O)=O)c2ccc(Cl)cc2[CH](O)c3ccccc3Cl
ACDLabs 12.01O=C(N1CCCC(C(=O)O)C1)CCC(=O)N(c2ccc(Cl)cc2C(O)c3ccccc3Cl)CC(C)(C)C
Name:(3R)-1-{4-[{4-chloro-2-[(S)-(2-chlorophenyl)(hydroxy)methyl]phenyl}(2,2-dimethylpropyl)amino]-4-oxobutanoyl}piperidine-3-carboxylic acid
ZINC: ZINC000066079324
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).