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BioLiP

PDB CCD ID: WR9
Number of entries in BioLiP: 3
Chemical formula: C24 H31 N3 O4
InChI: InChI=1S/C24H31N3O4/c1-2-18(14-21(25)28)26-22(29)20-4-3-13-27(20)23(30)24(11-12-24)17-7-9-19(10-8-17)31-15-16-5-6-16/h2,7-10,16,18,20H,1,3-6,11-15H2,(H2,25,28)(H,26,29)/t18-,20+/m1/s1
InChIKey: SOCJRKDNYUYZLL-QUCCMNQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C=C[C@H](CC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)C2(CC2)c3ccc(cc3)OCC4CC4
CACTVS 3.385NC(=O)C[CH](NC(=O)[CH]1CCCN1C(=O)C2(CC2)c3ccc(OCC4CC4)cc3)C=C
OpenEye OEToolkits 2.0.7C=CC(CC(=O)N)NC(=O)C1CCCN1C(=O)C2(CC2)c3ccc(cc3)OCC4CC4
CACTVS 3.385NC(=O)C[C@H](NC(=O)[C@H]1CCCN1C(=O)C2(CC2)c3ccc(OCC4CC4)cc3)C=C
ACDLabs 12.01O=C(NC(C=C)CC(N)=O)C1CCCN1C(=O)C1(CC1)c1ccc(OCC2CC2)cc1
Name:N-[(3S)-5-amino-5-oxopent-1-en-3-yl]-1-{1-[4-(cyclopropylmethoxy)phenyl]cyclopropane-1-carbonyl}-L-prolinamide
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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