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BioLiP

PDB CCD ID: 0CA
Number of entries in BioLiP: 1
Chemical formula: C31 H35 N5 O3
InChI: InChI=1S/C31H35N5O3/c1-18(2)28-16-26-27(31(37)38)14-25(39-24-8-10-35(11-9-24)19(3)32)15-29(26)36(28)17-20-4-5-21-6-7-22(30(33)34)13-23(21)12-20/h4-7,12-16,18,24,32H,8-11,17H2,1-3H3,(H3,33,34)(H,37,38)
InChIKey: WBDOXNXLJBVELO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)c1cc2c(cc(cc2n1Cc3ccc4ccc(cc4c3)C(=N)N)OC5CCN(CC5)C(=N)C)C(=O)O
OpenEye OEToolkits 1.7.6[H]/N=C(\c1ccc2ccc(cc2c1)Cn3c4cc(cc(c4cc3C(C)C)C(=O)O)OC5CCN(CC5)C(=N)C)/N
ACDLabs 12.01O=C(O)c2cc(OC1CCN(C(=[N@H])C)CC1)cc3c2cc(n3Cc5cc4cc(C(=[N@H])N)ccc4cc5)C(C)C
CACTVS 3.370CC(C)c1cc2c(cc(OC3CCN(CC3)C(C)=N)cc2C(O)=O)n1Cc4ccc5ccc(cc5c4)C(N)=N
Name:1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-({1-[(1Z)-ethanimidoyl]piperidin-4-yl}oxy)-2-(propan-2-yl)-1H-indole-4-carboxylic acid
ZINC: ZINC000098207787
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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