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BioLiP

PDB CCD ID: UQX
Number of entries in BioLiP: 1
Chemical formula: C31 H30 N6 O3
InChI: InChI=1S/C31H30N6O3/c1-18-6-5-7-19(12-18)13-26(35-29(38)20-10-11-24-21(14-20)16-33-36-24)31(40)37-17-27-23(15-28(37)30(39)32-2)22-8-3-4-9-25(22)34-27/h3-12,14,16,26,28,34H,13,15,17H2,1-2H3,(H,32,39)(H,33,36)(H,35,38)/t26-,28-/m1/s1
InChIKey: WOUFYINLHLQZCW-IXCJQBJRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)[C@H]1Cc2c(CN1C(=O)[C@@H](Cc3cccc(C)c3)NC(=O)c4ccc5[nH]ncc5c4)[nH]c6ccccc26
OpenEye OEToolkits 2.0.7Cc1cccc(c1)CC(C(=O)N2Cc3c(c4ccccc4[nH]3)CC2C(=O)NC)NC(=O)c5ccc6c(c5)cn[nH]6
CACTVS 3.385CNC(=O)[CH]1Cc2c(CN1C(=O)[CH](Cc3cccc(C)c3)NC(=O)c4ccc5[nH]ncc5c4)[nH]c6ccccc26
ACDLabs 12.01CNC(=O)C1Cc2c3ccccc3[NH]c2CN1C(=O)C(Cc1cccc(C)c1)NC(=O)c1cc2cn[NH]c2cc1
OpenEye OEToolkits 2.0.7Cc1cccc(c1)C[C@H](C(=O)N2Cc3c(c4ccccc4[nH]3)C[C@@H]2C(=O)NC)NC(=O)c5ccc6c(c5)cn[nH]6
Name:(3R)-2-[N-(1H-indazole-5-carbonyl)-3-methyl-D-phenylalanyl]-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
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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