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BioLiP

PDB CCD ID: L5F
Number of entries in BioLiP: 1
Chemical formula: C30 H32 N4 O7 S
InChI: InChI=1S/C30H32N4O7S/c1-18-4-5-21-15-25(18)20(3)34-17-22-14-23(6-9-28(22)41-42(34,37)38)40-13-12-39-11-10-33-27-8-7-24(26(21)16-29(35)36)19(2)30(27)31-32-33/h4-9,14-15,20,26H,10-13,16-17H2,1-3H3,(H,35,36)/t20-,26+/m1/s1
InChIKey: CAHCZMVBPKUGCY-IBVKSMDESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1[N]2Cc3cc(OCCOCCn4nnc5c(C)c(ccc45)[CH](CC(O)=O)c6ccc(C)c1c6)ccc3O[S]2(=O)=O
CACTVS 3.385C[C@H]1[N@@]2Cc3cc(OCCOCCn4nnc5c(C)c(ccc45)[C@@H](CC(O)=O)c6ccc(C)c1c6)ccc3O[S]2(=O)=O
OpenEye OEToolkits 2.0.7Cc1ccc2cc1[C@H]([N@@]3Cc4cc(ccc4OS3(=O)=O)OCCOCCn5c6ccc(c(c6nn5)C)[C@H]2CC(=O)O)C
OpenEye OEToolkits 2.0.7Cc1ccc2cc1C(N3Cc4cc(ccc4OS3(=O)=O)OCCOCCn5c6ccc(c(c6nn5)C)C2CC(=O)O)C
Name:2-[(1S,2R,8S)-2,4,32-trimethyl-28,28-bis(oxidanylidene)-19,22,27-trioxa-28$l^{6}-thia-1,14,15,16-tetrazahexacyclo[21.5.3.1^{3,7}.1^{9,13}.0^{12,16}.0^{26,30}]tritriaconta-3(33),4,6,9(32),10,12,14,23,25,30-decaen-8-yl]ethanoic acid
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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