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BioLiP

PDB CCD ID: SUU
Number of entries in BioLiP: 1
Chemical formula: C16 H13 N5 O
InChI: InChI=1S/C16H13N5O/c17-8-12(15(18)22)7-10-2-1-3-11(6-10)14-13-4-5-19-16(13)21-9-20-14/h1-6,9,12H,7H2,(H2,18,22)(H,19,20,21)/t12-/m0/s1
InChIKey: BYJKVECBNPFLPT-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)c2c3cc[nH]c3ncn2)CC(C#N)C(=O)N
ACDLabs 12.01NC(=O)C(C#N)Cc1cccc(c1)c1ncnc2[NH]ccc12
OpenEye OEToolkits 2.0.7c1cc(cc(c1)c2c3cc[nH]c3ncn2)C[C@@H](C#N)C(=O)N
CACTVS 3.385NC(=O)[CH](Cc1cccc(c1)c2ncnc3[nH]ccc23)C#N
CACTVS 3.385NC(=O)[C@@H](Cc1cccc(c1)c2ncnc3[nH]ccc23)C#N
Name:(E)-3-(3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl)-2-cyanoacrylamide bound form
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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