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BioLiP

PDB CCD ID: L92
Number of entries in BioLiP: 1
Chemical formula: C26 H26 N2 O3
InChI: InChI=1S/C26H26N2O3/c1-19-23(27-25(31-19)22-9-3-2-4-10-22)11-7-8-20-12-14-21(15-13-20)18-24(26(29)30)28-16-5-6-17-28/h2-6,9-10,12-17,24H,7-8,11,18H2,1H3,(H,29,30)/t24-/m0/s1
InChIKey: QPJVYLQOALFBLJ-DEOSSOPVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Cc1oc(nc1CCCc2ccc(C[CH](n3cccc3)C(O)=O)cc2)c4ccccc4
OpenEye OEToolkits 1.5.0Cc1c(nc(o1)c2ccccc2)CCCc3ccc(cc3)C[C@@H](C(=O)O)n4cccc4
OpenEye OEToolkits 1.5.0Cc1c(nc(o1)c2ccccc2)CCCc3ccc(cc3)CC(C(=O)O)n4cccc4
ACDLabs 10.04O=C(O)C(n1cccc1)Cc2ccc(cc2)CCCc3nc(oc3C)c4ccccc4
CACTVS 3.341Cc1oc(nc1CCCc2ccc(C[C@H](n3cccc3)C(O)=O)cc2)c4ccccc4
Name:(2S)-3-{4-[3-(5-METHYL-2-PHENYL-1,3-OXAZOL-4-YL)PROPYL]PHENYL}-2-(1H-PYRROL-1-YL)PROPANOIC ACID
ChEMBL: CHEMBL477095
ZINC: ZINC000035999854
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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