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BioLiP

PDB CCD ID: P10
Number of entries in BioLiP: 1
Chemical formula: C27 H29 N3 O5
InChI: InChI=1S/C27H29N3O5/c31-18-25(32)23(14-13-20-8-3-1-4-9-20)29-26(33)24(16-21-10-5-2-6-11-21)30-27(34)35-19-22-12-7-15-28-17-22/h1-12,15,17,23-24,31H,13-14,16,18-19H2,(H,29,33)(H,30,34)/t23-,24-/m0/s1
InChIKey: QCUBCTPTNWPFBC-ZEQRLZLVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OCC(=O)[CH](CCc1ccccc1)NC(=O)[CH](Cc2ccccc2)NC(=O)OCc3cccnc3
CACTVS 3.341OCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3cccnc3
ACDLabs 10.04O=C(CO)C(NC(=O)C(NC(=O)OCc1cccnc1)Cc2ccccc2)CCc3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC[C@@H](C(=O)CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3cccnc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCC(C(=O)CO)NC(=O)C(Cc2ccccc2)NC(=O)OCc3cccnc3
Name:[1-(3-HYDROXY-2-OXO-1-PHENETHYL-PROPYLCARBAMOYL)2-PHENYL-ETHYL]-CARBAMIC ACID PYRIDIN-4-YLMETHYL ESTER
DrugBank: DB02128
ZINC: ZINC000012501625
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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