L1S

methyl 2-{4-[4-(7-carbamoyl-1H-benzimidazol-2-yl)benzene-1-carbonyl]piperazin-1-yl}pyrimidine-5-carboxylate

Created:	2019-01-31
Last modified:	2020-02-05

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2 entries where L1S is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	59
Chiral Atom Count	0
Bond Count	63
Aromatic Bond Count	22

2D diagram of L1S

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Chemical Component Summary
Name	methyl 2-{4-[4-(7-carbamoyl-1H-benzimidazol-2-yl)benzene-1-carbonyl]piperazin-1-yl}pyrimidine-5-carboxylate
Systematic Name (OpenEye OEToolkits)	methyl 2-[4-[4-(7-aminocarbonyl-1~{H}-benzimidazol-2-yl)phenyl]carbonylpiperazin-1-yl]pyrimidine-5-carboxylate
Formula	C₂₅ H₂₃ N₇ O₄
Molecular Weight	485.495
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c5c4nc(c3ccc(C(N2CCN(c1ncc(cn1)C(OC)=O)CC2)=O)cc3)nc4ccc5)N
SMILES	CACTVS	3.385	COC(=O)c1cnc(nc1)N2CCN(CC2)C(=O)c3ccc(cc3)c4[nH]c5c(cccc5C(N)=O)n4
SMILES	OpenEye OEToolkits	2.0.7	COC(=O)c1cnc(nc1)N2CCN(CC2)C(=O)c3ccc(cc3)c4[nH]c5c(cccc5n4)C(=O)N
Canonical SMILES	CACTVS	3.385	COC(=O)c1cnc(nc1)N2CCN(CC2)C(=O)c3ccc(cc3)c4[nH]c5c(cccc5C(N)=O)n4
Canonical SMILES	OpenEye OEToolkits	2.0.7	COC(=O)c1cnc(nc1)N2CCN(CC2)C(=O)c3ccc(cc3)c4[nH]c5c(cccc5n4)C(=O)N
InChI	InChI	1.03	InChI=1S/C25H23N7O4/c1-36-24(35)17-13-27-25(28-14-17)32-11-9-31(10-12-32)23(34)16-7-5-15(6-8-16)22-29-19-4-2-3-18(21(26)33)20(19)30-22/h2-8,13-14H,9-12H2,1H3,(H2,26,33)(H,29,30)
InChIKey	InChI	1.03	ASPUHGRKEUIGTD-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	145865292

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.