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BioLiP

PDB CCD ID: DPC
Number of entries in BioLiP: 3
Chemical formula: C20 H27 N3 O5
InChI: InChI=1S/C20H27N3O5/c1-3-10-23(11-9-14-7-5-4-6-8-14)19(25)18-17(22-13(2)24)15(21)12-16(28-18)20(26)27/h4-8,12,15,17-18H,3,9-11,21H2,1-2H3,(H,22,24)(H,26,27)/t15-,17+,18+/m0/s1
InChIKey: ZNRGSYNQOLEMKF-CGTJXYLNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCN(CCc1ccccc1)C(=O)C2C(C(C=C(O2)C(=O)O)N)NC(=O)C
OpenEye OEToolkits 1.5.0CCCN(CCc1ccccc1)C(=O)[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)N)NC(=O)C
CACTVS 3.341CCCN(CCc1ccccc1)C(=O)[CH]2OC(=C[CH](N)[CH]2NC(C)=O)C(O)=O
ACDLabs 10.04O=C(O)C=2OC(C(=O)N(CCc1ccccc1)CCC)C(NC(=O)C)C(N)C=2
CACTVS 3.341CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(=C[C@H](N)[C@H]2NC(C)=O)C(O)=O
Name:5-ACETYLAMINO-4-AMINO-6-(PHENETHYL-PROPYL-CARBAMOYL)-5,6-DIHYDRO-4H-PYRAN-2-CARBOXYLIC ACID
ChEMBL: CHEMBL73669
ZINC: ZINC000003929021
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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