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BioLiP Library

PDB CCD ID: 9AO
Number of entries in BioLiP: 1
Chemical formula: C33 H41 N7 O5
InChI: InChI=1S/C33H41N7O5/c1-2-28(42)35-20-21-37-33(45)40-32(34)36-19-9-14-27(30(43)38-22-23-15-17-26(41)18-16-23)39-31(44)29(24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3-8,10-13,15-18,27,29,41H,2,9,14,19-22H2,1H3,(H,35,42)(H,38,43)(H,39,44)(H4,34,36,37,40,45)/t27-/m1/s1
InChIKey: VQHNWOOVOKYJNL-HHHXNRCGSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(C(NCCNC(/N=C(\N)NCCCC(C(=O)NCc1ccc(O)cc1)NC(=O)C(c2ccccc2)c3ccccc3)=O)=O)C
OpenEye OEToolkits 2.0.6CCC(=O)NCCNC(=O)/N=C(\N)/NCCC[C@H](C(=O)NCc1ccc(cc1)O)NC(=O)C(c2ccccc2)c3ccccc3
CACTVS 3.385CCC(=O)NCCNC(=O)N=C(N)NCCC[CH](NC(=O)C(c1ccccc1)c2ccccc2)C(=O)NCc3ccc(O)cc3
OpenEye OEToolkits 2.0.6CCC(=O)NCCNC(=O)N=C(N)NCCCC(C(=O)NCc1ccc(cc1)O)NC(=O)C(c2ccccc2)c3ccccc3
CACTVS 3.385CCC(=O)NCCNC(=O)N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c2ccccc2)C(=O)NCc3ccc(O)cc3
Name:N~2~-(diphenylacetyl)-N-[(4-hydroxyphenyl)methyl]-N~5~-(N'-{[2-(propanoylamino)ethyl]carbamoyl}carbamimidoyl)-D-ornithinamide
ChEMBL: CHEMBL3747822
ZINC: ZINC000653802069
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)(download the PDF file).
  • 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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