SEQ2FUN

BioLiP

PDB CCD ID: N3A
Number of entries in BioLiP: 1
Chemical formula: C24 H27 N O7
InChI: InChI=1S/C24H27NO7/c1-12-11-24-8-5-17(27)23(2,16(24)9-13(12)10-18(24)28)7-6-19(29)25-20-15(26)4-3-14(21(20)30)22(31)32/h3-5,8,13,16,18,26,28,30H,1,6-7,9-11H2,2H3,(H,25,29)(H,31,32)/t13-,16+,18-,23+,24+/m1/s1
InChIKey: KCPPASJQWABQQM-XLJNEENLSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)c1c(O)c(c(O)cc1)NC(=O)CCC4(C(=O)C=CC32C/C(=C)C(CC2O)CC34)C
OpenEye OEToolkits 1.5.0CC1(C2CC3CC(C2(CC3=C)C=CC1=O)O)CCC(=O)Nc4c(ccc(c4O)C(=O)O)O
OpenEye OEToolkits 1.5.0C[C@@]1([C@@H]2C[C@@H]3C[C@H]([C@]2(CC3=C)C=CC1=O)O)CCC(=O)Nc4c(ccc(c4O)C(=O)O)O
CACTVS 3.341C[C@]1(CCC(=O)Nc2c(O)ccc(C(O)=O)c2O)[C@@H]3C[C@@H]4C[C@@H](O)[C@]3(CC4=C)C=CC1=O
CACTVS 3.341C[C]1(CCC(=O)Nc2c(O)ccc(C(O)=O)c2O)[CH]3C[CH]4C[CH](O)[C]3(CC4=C)C=CC1=O
Name:2,4-dihydroxy-3-({3-[(2R,4aR,8S,8aR,9R)-9-hydroxy-8-methyl-3-methylidene-7-oxo-1,3,4,7,8,8a-hexahydro-2H-2,4a-ethanonap hthalen-8-yl]propanoyl}amino)benzoic acid;
Platencin A1
ZINC: ZINC000058638808
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).