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BioLiP

PDB CCD ID: S74
Number of entries in BioLiP: 2
Chemical formula: C30 H32 N2 O4
InChI: InChI=1S/C30H32N2O4/c33-26(34)16-13-21-11-14-24(15-12-21)36-25-17-19-32(20-18-25)30(35)31-29-27(22-7-3-1-4-8-22)28(29)23-9-5-2-6-10-23/h1-12,14-15,25,27-29H,13,16-20H2,(H,31,35)(H,33,34)/t27-,28+,29+
InChIKey: VQQDJLMIDZHNMF-WLNZHLEZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(cc1)[C@@H]2[C@@H](C2NC(=O)N3CCC(CC3)Oc4ccc(cc4)CCC(=O)O)c5ccccc5
OpenEye OEToolkits 1.9.2c1ccc(cc1)C2C(C2NC(=O)N3CCC(CC3)Oc4ccc(cc4)CCC(=O)O)c5ccccc5
CACTVS 3.385OC(=O)CCc1ccc(O[CH]2CCN(CC2)C(=O)N[CH]3[CH]([CH]3c4ccccc4)c5ccccc5)cc1
CACTVS 3.385OC(=O)CCc1ccc(O[C@H]2CCN(CC2)C(=O)N[C@@H]3[C@H]([C@H]3c4ccccc4)c5ccccc5)cc1
ACDLabs 12.01O=C(NC3C(c1ccccc1)C3c2ccccc2)N5CCC(Oc4ccc(cc4)CCC(=O)O)CC5
Name:3-{4-[(1-{[(1s,2R,3S)-2,3-diphenylcyclopropyl]carbamoyl}piperidin-4-yl)oxy]phenyl}propanoic acid
ChEMBL: CHEMBL3401634
ZINC: ZINC000263621138
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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