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BioLiP Library

PDB CCD ID: 6ST
Number of entries in BioLiP: 1
Chemical formula: C30 H26 Cl2 F N3 O3
InChI: InChI=1S/C30H26Cl2FN3O3/c31-18-10-11-20-23(12-18)35-29(39)30(20)25(19-2-1-3-21(32)26(19)33)27-24(36(30)14-15-4-5-15)13-22(34-27)16-6-8-17(9-7-16)28(37)38/h1-3,6-12,15,22,24-25,27,34H,4-5,13-14H2,(H,35,39)(H,37,38)/t22-,24+,25+,27-,30-/m1/s1
InChIKey: CCPUFNJKOGKOOG-AFKAWQRRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1ccc(cc1)[C@H]2C[C@H]3[C@@H](N2)[C@H](c4cccc(Cl)c4F)[C@@]5(N3CC6CC6)C(=O)Nc7cc(Cl)ccc57
OpenEye OEToolkits 2.0.5c1cc(c(c(c1)Cl)F)[C@H]2[C@H]3[C@H](C[C@@H](N3)c4ccc(cc4)C(=O)O)N([C@]25c6ccc(cc6NC5=O)Cl)CC7CC7
CACTVS 3.385OC(=O)c1ccc(cc1)[CH]2C[CH]3[CH](N2)[CH](c4cccc(Cl)c4F)[C]5(N3CC6CC6)C(=O)Nc7cc(Cl)ccc57
OpenEye OEToolkits 2.0.5c1cc(c(c(c1)Cl)F)C2C3C(CC(N3)c4ccc(cc4)C(=O)O)N(C25c6ccc(cc6NC5=O)Cl)CC7CC7
Name:4-[(2~{R},3~{a}~{S},5~{S},6~{S},6~{a}~{S})-6'-chloranyl-6-(3-chloranyl-2-fluoranyl-phenyl)-4-(cyclopropylmethyl)-2'-oxidanylidene-spiro[1,2,3,3~{a},6,6~{a}-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1~{H}-indole]-2-yl]benzoic acid
ChEMBL: CHEMBL4776839
ZINC: ZINC000584904919
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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