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BioLiP

PDB CCD ID: BUV
Number of entries in BioLiP: 1
Chemical formula: C28 H23 Cl N6 O4
InChI: InChI=1S/C28H23ClN6O4/c29-21-9-12-24(35-17-30-32-33-35)20(16-21)8-13-25(36)34-15-14-23(18-4-2-1-3-5-18)26(34)27(37)31-22-10-6-19(7-11-22)28(38)39/h1-13,16-17,23,26H,14-15H2,(H,31,37)(H,38,39)/b13-8+/t23-,26+/m1/s1
InChIKey: AYEZZMZYYOYMAM-BNNLJGLZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)C2CCN(C2C(=O)Nc3ccc(cc3)C(=O)O)C(=O)C=Cc4cc(ccc4n5cnnn5)Cl
OpenEye OEToolkits 2.0.6c1ccc(cc1)[C@H]2CCN([C@@H]2C(=O)Nc3ccc(cc3)C(=O)O)C(=O)/C=C/c4cc(ccc4n5cnnn5)Cl
CACTVS 3.385OC(=O)c1ccc(NC(=O)[CH]2[CH](CCN2C(=O)C=Cc3cc(Cl)ccc3n4cnnn4)c5ccccc5)cc1
CACTVS 3.385OC(=O)c1ccc(NC(=O)[C@@H]2[C@H](CCN2C(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)c5ccccc5)cc1
Name:4-[[(2~{S},3~{R})-1-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenyl-pyrrolidin-2-yl]carbonylamino]benzoic acid
ChEMBL: CHEMBL4103298
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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