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BioLiP

PDB CCD ID: CTA
Number of entries in BioLiP: 1
Chemical formula: C36 H45 N9 O8
InChI: InChI=1S/C36H45N9O8/c37-36(38)39-16-4-8-26-31(49)34(52)44-27(19-22-6-2-1-3-7-22)32(50)42-24(18-23-10-13-25(47)14-11-23)12-15-30(48)40-20-28(41-21-46)35(53)45-17-5-9-29(45)33(51)43-26/h1-3,6-7,10-15,21,24,26-29,47H,4-5,8-9,16-20H2,(H,40,48)(H,41,46)(H,42,50)(H,43,51)(H,44,52)(H4,37,38,39)/b15-12+/t24-,26+,27-,28+,29+/m1/s1
InChIKey: CDWXSPKJKIUEQF-BIXWYCRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@@H]2C(=O)N[C@H](\C=C\C(=O)NC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)C(=O)N2)CCCNC(=N)N)NC=O)Cc4ccc(cc4)O
CACTVS 3.341NC(=N)NCCC[CH]1NC(=O)[CH]2CCCN2C(=O)[CH](CNC(=O)C=C[CH](Cc3ccc(O)cc3)NC(=O)[CH](Cc4ccccc4)NC(=O)C1=O)NC=O
CACTVS 3.341NC(=N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CNC(=O)\C=C\[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](Cc4ccccc4)NC(=O)C1=O)NC=O
ACDLabs 10.04O=C1N4C(C(=O)NC(C(=O)C(=O)NC(C(=O)NC(C=CC(=O)NCC1NC=O)Cc2ccc(O)cc2)Cc3ccccc3)CCCNC(=[N@H])N)CCC4
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC2C(=O)NC(C=CC(=O)NCC(C(=O)N3CCCC3C(=O)NC(C(=O)C(=O)N2)CCCNC(=N)N)NC=O)Cc4ccc(cc4)O
Name:CYCLOTHEONAMIDE A
ChEMBL: CHEMBL342672
DrugBank: DB04269
ZINC: ZINC000027439086
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).
  • 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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