SEQ2FUN

BioLiP

PDB CCD ID: A1EMP
Number of entries in BioLiP: 0
Chemical formula: C34 H36 N6 O4
InChI: InChI=1S/C34H36N6O4/c1-19-30(22(4)44-38-19)23-16-29-32(37-17-23)26(18-40(29)21(3)28-13-5-7-14-36-28)25-11-9-10-24-20(2)39(33(41)31(24)25)15-8-6-12-27(35)34(42)43/h5,7,9-11,13-14,16-18,21,27,33,41H,2,6,8,12,15,35H2,1,3-4H3,(H,42,43)/t21-,27-,33-/m0/s1
InChIKey: MJITZWMKYRGSCH-NNZMHCESSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](n1cc(c2cccc3C(=C)N(CCCC[CH](N)C(O)=O)[CH](O)c23)c4ncc(cc14)c5c(C)onc5C)c6ccccn6
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2cc3c(c(cn3C(C)c4ccccn4)c5cccc6c5C(N(C6=C)CCCCC(C(=O)O)N)O)nc2
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2cc3c(c(cn3[C@@H](C)c4ccccn4)c5cccc6c5[C@@H](N(C6=C)CCCC[C@@H](C(=O)O)N)O)nc2
CACTVS 3.385C[C@H](n1cc(c2cccc3C(=C)N(CCCC[C@H](N)C(O)=O)[C@@H](O)c23)c4ncc(cc14)c5c(C)onc5C)c6ccccn6
Name:(2~{S})-2-azanyl-6-[(1~{S})-7-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1~{S})-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-3-methylidene-1-oxidanyl-1~{H}-isoindol-2-yl]hexanoic acid
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).