SEQ2FUN

BioLiP

PDB CCD ID: NCS
Number of entries in BioLiP: 0
Chemical formula: C35 H36 N O12
InChI: InChI=1S/C35H35NO12/c1-14-9-17(43-4)11-22-18(14)5-6-23(37)35(22)25-19-12-21-16(7-8-34(21,42)24-13-44-33(41)46-24)10-20(19)29(30(25)48-32(35)40)47-31-26(36-3)28(39)27(38)15(2)45-31/h5-12,15,24-31,36,38-39,42H,13H2,1-4H3/p+1/t15-,24-,25-,26-,27+,28-,29-,30-,31-,34-,35+/m1/s1
InChIKey: OBDNPHCYNBAIOJ-KDIFMUJMSA-O
SMILES:
SoftwareSMILES
CACTVS 3.341C[NH2+][C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]1O[C@H]2[C@@H]3OC(=O)[C@]4([C@@H]3c5cc6c(C=C[C@]6(O)[C@H]7COC(=O)O7)cc25)C(=O)C=Cc8c(C)cc(OC)cc48
OpenEye OEToolkits 1.5.0Cc1cc(cc2c1C=CC(=O)C23C4c5cc6c(cc5C(C4OC3=O)OC7C(C(C(C(O7)C)O)O)[NH2+]C)C=CC6(C8COC(=O)O8)O)OC
ACDLabs 10.04O=C1OCC(O1)C3(O)c2cc7c(cc2C=C3)C(OC4OC(C(O)C(O)C4[NH2+]C)C)C8OC(=O)C6(c5cc(OC)cc(c5C=CC6=O)C)C78
CACTVS 3.341C[NH2+][CH]1[CH](O)[CH](O)[CH](C)O[CH]1O[CH]2[CH]3OC(=O)[C]4([CH]3c5cc6c(C=C[C]6(O)[CH]7COC(=O)O7)cc25)C(=O)C=Cc8c(C)cc(OC)cc48
OpenEye OEToolkits 1.5.0Cc1cc(cc2c1C=CC(=O)[C@]23[C@@H]4c5cc6c(cc5[C@H]([C@@H]4OC3=O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O)[NH2+]C)C=C[C@@]6([C@H]8COC(=O)O8)O)OC
Name:
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).