SEQ2FUN

BioLiP

PDB CCD ID: A1JMB
Number of entries in BioLiP: 1
Chemical formula: C83 H142 N2 O52 P2
InChI: InChI=1S/C83H142N2O52P2/c1-32(2)13-9-14-33(3)15-10-16-34(4)17-11-18-35(5)19-12-20-36(6)21-22-120-138(114,115)137-139(116,117)136-76-49(85-38(8)94)58(103)69(45(29-92)127-76)130-75-48(84-37(7)93)57(102)70(44(28-91)126-75)131-81-68(113)72(133-83-74(63(108)54(99)43(27-90)125-83)135-80-66(111)61(106)52(97)41(25-88)123-80)56(101)47(129-81)31-119-78-67(112)71(55(100)46(128-78)30-118-77-64(109)59(104)50(95)39(23-86)121-77)132-82-73(62(107)53(98)42(26-89)124-82)134-79-65(110)60(105)51(96)40(24-87)122-79/h13,15,17,19,36,39-83,86-92,95-113H,9-12,14,16,18,20-31H2,1-8H3,(H,84,93)(H,85,94)(H,114,115)(H,116,117)/b33-15+,34-17+,35-19-/t36-,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69+,70+,71-,72-,73-,74-,75-,76+,77-,78-,79+,80+,81-,82+,83+/m0/s1
InChIKey: NXZQPIZBBWUWAA-ZUFSPYJNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H](CCO[P](O)(=O)O[P](O)(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]8O[C@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]9O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)CC\C=C(C)/CC\C=C(/C)CC\C=C(C)\CCC=C(C)C
OpenEye OEToolkits 2.0.7CC(CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)OC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)COC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C
OpenEye OEToolkits 2.0.7C[C@@H](CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C
CACTVS 3.385C[CH](CCO[P](O)(=O)O[P](O)(=O)O[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O[CH]3O[CH](CO[CH]4O[CH](CO[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O)[CH](O)[CH](O[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O[CH]7O[CH](CO)[CH](O)[CH](O)[CH]7O)[CH]4O)[CH](O)[CH](O[CH]8O[CH](CO)[CH](O)[CH](O)[CH]8O[CH]9O[CH](CO)[CH](O)[CH](O)[CH]9O)[CH]3O)[CH](O)[CH]2NC(C)=O)[CH](O)[CH]1NC(C)=O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
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).