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BioLiP

PDB CCD ID: 4RX
Number of entries in BioLiP: 2
Chemical formula: C17 H20 Cl N3 O2 S
InChI: InChI=1S/C17H20ClN3O2S/c18-11-3-1-2-10(6-11)15(22)20-12-4-5-17-9-23-8-14(13(17)7-12)24-16(19)21-17/h1-3,6,12-14H,4-5,7-9H2,(H2,19,21)(H,20,22)/t12-,13+,14+,17-/m0/s1
InChIKey: SLYXQQNGVHPIRQ-CFAJVAMVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Cl)C(=O)N[C@H]2CC[C@]34COC[C@H]([C@H]3C2)SC(=N4)N
CACTVS 3.385NC1=N[C]23CC[CH](C[CH]2[CH](COC3)S1)NC(=O)c4cccc(Cl)c4
ACDLabs 12.01C4(NC(c1cccc(c1)Cl)=O)CC2C3COCC2(N=C(S3)N)CC4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Cl)C(=O)NC2CCC34COCC(C3C2)SC(=N4)N
CACTVS 3.385NC1=N[C@]23CC[C@@H](C[C@@H]2[C@@H](COC3)S1)NC(=O)c4cccc(Cl)c4
Name:N-[(4S,4aS,6S,8aR)-10-aminohexahydro-3H-4,8a-(epithiomethenoazeno)isochromen-6(1H)-yl]-3-chlorobenzamide
ChEMBL: CHEMBL3586136
ZINC: ZINC000205775427
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)(download the PDF file).
  • 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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