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BioLiP

PDB CCD ID: A1EB6
Number of entries in BioLiP: 1
Chemical formula: C46 H57 Cl N3 O7
InChI: InChI=1S/C46H56ClN3O7/c1-46(2)41-24-31(49-33-8-9-34(49)27-56-26-33)12-15-38(41)43(39-16-13-32(25-42(39)46)50-35-10-11-36(50)29-57-28-35)40-23-30(7-14-37(40)45(52)53)44(51)48-18-20-55-22-21-54-19-6-4-3-5-17-47/h7,12-16,23-25,33-36H,3-6,8-11,17-22,26-29H2,1-2H3,(H-,48,51,52,53)/p+1/t33-,34+,35-,36+
InChIKey: IVNKNENACCYEJS-VKAPFSNZSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(c2cc(ccc2C(=C3C1=CC(=[N+]4C5CCC4COC5)C=C3)c6cc(ccc6C(=O)O)C(=O)NCCOCCOCCCCCCCl)N7C8CCC7COC8)C
CACTVS 3.385CC1(C)c2cc(ccc2C(=C3C=CC(C=C13)=[N+]4[CH]5CC[CH]4COC5)c6cc(ccc6C(O)=O)C(=O)NCCOCCOCCCCCCCl)N7[CH]8CC[CH]7COC8
OpenEye OEToolkits 2.0.7CC1(c2cc(ccc2C(=C3C1=CC(=[N+]4[C@@H]5CC[C@H]4COC5)C=C3)c6cc(ccc6C(=O)O)C(=O)NCCOCCOCCCCCCCl)N7[C@@H]8CC[C@H]7COC8)C
CACTVS 3.385CC1(C)c2cc(ccc2C(=C3C=C/C(C=C13)=[N+]/4[C@@H]5CC[C@H]/4COC5)c6cc(ccc6C(O)=O)C(=O)NCCOCCOCCCCCCCl)N7[C@@H]8CC[C@H]7COC8
Name:4-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]-2-[10,10-dimethyl-3-[(1~{R},5~{S})-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-6-[(1~{R},5~{S})-3-oxa-8-azoniabicyclo[3.2.1]octan-8-ylidene]anthracen-9-yl]benzoic 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).
  • 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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