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BioLiP

PDB CCD ID: 0S5
Number of entries in BioLiP: 1
Chemical formula: C22 H29 N3 O5
InChI: InChI=1S/C22H29N3O5/c26-15-24(30)14-18(13-16-7-4-5-8-16)22(29)25-12-6-11-19(25)21(28)23-20(27)17-9-2-1-3-10-17/h1-3,9-10,15-16,18-19,30H,4-8,11-14H2,(H,23,27,28)/t18-,19+/m1/s1
InChIKey: JPSWIPZHYDYDLN-MOPGFXCFSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NC(=O)c1ccccc1)C3N(C(=O)C(CC2CCCC2)CN(O)C=O)CCC3
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3CCCC3)CN(C=O)O
CACTVS 3.370ON(C[CH](CC1CCCC1)C(=O)N2CCC[CH]2C(=O)NC(=O)c3ccccc3)C=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(=O)NC(=O)C2CCCN2C(=O)C(CC3CCCC3)CN(C=O)O
CACTVS 3.370ON(C[C@@H](CC1CCCC1)C(=O)N2CCC[C@H]2C(=O)NC(=O)c3ccccc3)C=O
Name:N-benzoyl-1-[(2R)-3-cyclopentyl-2-{[formyl(hydroxy)amino]methyl}propanoyl]-L-prolinamide
ChEMBL: CHEMBL2032119
ZINC: ZINC000034873861
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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