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BioLiP

PDB CCD ID: 6SJ
Number of entries in BioLiP: 1
Chemical formula: C25 H25 Cl2 N3 O3
InChI: InChI=1S/C25H25Cl2N3O3/c26-16-3-1-2-15(10-16)22-23-20(8-9-29(23)13-21(31)32)30(12-14-4-5-14)25(22)18-7-6-17(27)11-19(18)28-24(25)33/h1-3,6-7,10-11,14,20,22-23H,4-5,8-9,12-13H2,(H,28,33)(H,31,32)/t20-,22-,23+,25+/m0/s1
InChIKey: PECRYANCKVXSRI-FDHFVPJWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1cc(cc(c1)Cl)C2C3C(CCN3CC(=O)O)N(C24c5ccc(cc5NC4=O)Cl)CC6CC6
OpenEye OEToolkits 2.0.5c1cc(cc(c1)Cl)[C@H]2[C@H]3[C@H](CCN3CC(=O)O)N([C@]24c5ccc(cc5NC4=O)Cl)CC6CC6
CACTVS 3.385OC(=O)CN1CC[CH]2[CH]1[CH](c3cccc(Cl)c3)[C]4(N2CC5CC5)C(=O)Nc6cc(Cl)ccc46
CACTVS 3.385OC(=O)CN1CC[C@H]2[C@@H]1[C@H](c3cccc(Cl)c3)[C@@]4(N2CC5CC5)C(=O)Nc6cc(Cl)ccc46
Name:2-[(3~{S},3'~{a}~{S},6'~{S},6'~{a}~{S})-6-chloranyl-6'-(3-chlorophenyl)-4'-(cyclopropylmethyl)-2-oxidanylidene-spiro[1~{H}-indole-3,5'-3,3~{a},6,6~{a}-tetrahydro-2~{H}-pyrrolo[3,2-b]pyrrole]-1'-yl]ethanoic acid
ChEMBL: CHEMBL4739921
ZINC: ZINC000584905117
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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