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BioLiP

PDB CCD ID: L8X
Number of entries in BioLiP: 4
Chemical formula: C23 H21 Cl N2 O5
InChI: InChI=1S/C23H21ClN2O5/c1-30-22(28)14-9-7-13(8-10-14)21-20-16(15-5-3-4-6-17(15)25-20)11-18(23(29)31-2)26(21)19(27)12-24/h3-10,18,21,25H,11-12H2,1-2H3/t18-,21+/m1/s1
InChIKey: TXJZRSRTYPUYRW-NQIIRXRSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COC(=O)c1ccc(cc1)C2c3c(c4ccccc4[nH]3)CC(N2C(=O)CCl)C(=O)OC
CACTVS 3.385COC(=O)[CH]1Cc2c([nH]c3ccccc23)[CH](N1C(=O)CCl)c4ccc(cc4)C(=O)OC
OpenEye OEToolkits 2.0.7COC(=O)c1ccc(cc1)[C@H]2c3c(c4ccccc4[nH]3)C[C@@H](N2C(=O)CCl)C(=O)OC
CACTVS 3.385COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](N1C(=O)CCl)c4ccc(cc4)C(=O)OC
ACDLabs 12.01O=C(OC)c1ccc(cc1)C1c2[NH]c3ccccc3c2CC(C(=O)OC)N1C(=O)CCl
Name:methyl (1S,3R)-2-(chloroacetyl)-1-[4-(methoxycarbonyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
ChEMBL: CHEMBL4747331
ZINC: ZINC000002094071
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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