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BioLiP

PDB CCD ID: 09F
Number of entries in BioLiP: 1
Chemical formula: C19 H21 N3 O3
InChI: InChI=1S/C19H21N3O3/c20-11-18(8-4-1-5-9-18)25-16(23)15-10-19(12-21-15)13-6-2-3-7-14(13)22-17(19)24/h2-3,6-7,15,21H,1,4-5,8-10,12H2,(H,22,24)/t15-,19-/m1/s1
InChIKey: VRCMTLQTPNLTIN-DNVCBOLYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370O=C1Nc2ccccc2[C]13CN[CH](C3)C(=O)OC4(CCCCC4)C#N
ACDLabs 12.01N#CC4(OC(=O)C3NCC1(c2c(NC1=O)cccc2)C3)CCCCC4
OpenEye OEToolkits 1.7.2c1ccc2c(c1)C3(CC(NC3)C(=O)OC4(CCCCC4)C#N)C(=O)N2
CACTVS 3.370O=C1Nc2ccccc2[C@@]13CN[C@H](C3)C(=O)OC4(CCCCC4)C#N
OpenEye OEToolkits 1.7.2c1ccc2c(c1)[C@]3(C[C@@H](NC3)C(=O)OC4(CCCCC4)C#N)C(=O)N2
Name:1-cyanocyclohexyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
ChEMBL: CHEMBL2181985
ZINC: ZINC000095575049
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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