SEQ2FUN

BioLiP

PDB CCD ID: 9AZ
Number of entries in BioLiP: 1
Chemical formula: C20 H19 N3 O5
InChI: InChI=1S/C20H19N3O5/c1-2-20(28,19(26)27)13-7-16-17-10(8-23(16)18(25)12(13)9-24)6-11-14(21)4-3-5-15(11)22-17/h3-7,24,28H,2,8-9,21H2,1H3,(H,26,27)/t20-/m0/s1
InChIKey: MHKQCKWRWFVLGF-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCC(C1=C(C(=O)N2Cc3cc4c(cccc4nc3C2=C1)N)CO)(C(=O)O)O
OpenEye OEToolkits 1.7.6CC[C@](C1=C(C(=O)N2Cc3cc4c(cccc4nc3C2=C1)N)CO)(C(=O)O)O
ACDLabs 12.01O=C(O)C(O)(C=4C=C3c2nc1cccc(N)c1cc2CN3C(=O)C=4CO)CC
CACTVS 3.385CC[C](O)(C(O)=O)C1=C(CO)C(=O)N2Cc3cc4c(N)cccc4nc3C2=C1
CACTVS 3.385CC[C@@](O)(C(O)=O)C1=C(CO)C(=O)N2Cc3cc4c(N)cccc4nc3C2=C1
Name:(2S)-2-[1-amino-8-(hydroxymethyl)-9-oxo-9,11-dihydroindolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoic acid;
9 Amino camptothecin, open form
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).