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BioLiP

PDB CCD ID: 7CU
Number of entries in BioLiP: 1
Chemical formula: C16 H18 N6 O
InChI: InChI=1S/C16H18N6O/c1-9(17)7-19-13-8-20-15(16(18)23)14(22-13)12-6-10-4-2-3-5-11(10)21-12/h2-6,8-9,21H,7,17H2,1H3,(H2,18,23)(H,19,22)/t9-/m0/s1
InChIKey: NYYIGJQYEWZYJP-VIFPVBQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@@H](CNc1cnc(c(n1)c2cc3ccccc3[nH]2)C(=O)N)N
CACTVS 3.385C[CH](N)CNc1cnc(C(N)=O)c(n1)c2[nH]c3ccccc3c2
CACTVS 3.385C[C@H](N)CNc1cnc(C(N)=O)c(n1)c2[nH]c3ccccc3c2
ACDLabs 12.01c1(ncc(nc1c2cc3c(n2)cccc3)NCC(C)N)C(=O)N
OpenEye OEToolkits 2.0.6CC(CNc1cnc(c(n1)c2cc3ccccc3[nH]2)C(=O)N)N
Name:5-{[(2S)-2-aminopropyl]amino}-3-(1H-indol-2-yl)pyrazine-2-carboxamide
ChEMBL: CHEMBL3951922
ZINC: ZINC000584905415
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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