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Summary Geometry Related PDB entries

2IC

Summary

Name:	5-[(5S,9R)-9-(4-CYANOPHENYL)-3-(3,5-DICHLOROPHENYL)-1-METHYL-2,4-DIOXO-1,3,7-TRIAZASPIRO [4.4]NON-7-YL]METHYL]-3-THIOPHENECARBOXYLICACID
Formula:	C26 H20 Cl2 N4 O4 S
Formal charge:	0
Formula weight:	555.432 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	5-{[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]non-7-yl]methyl}thiophene-3-carboxylic acid
OpenEye OEToolkits	1.5.0	5-[[(1R,3S,5S)-1-(4-cyanophenyl)-7-(3,5-dichlorophenyl)-9-methyl-6,8-dioxo-3,7,9-triazaspiro[4.4]nonan-3-yl]methyl]thiophene-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)c1cc(sc1)CN5CC3(C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)N3C)C(c4ccc(C#N)cc4)C5
SMILES_CANONICAL	CACTVS	3.341	CN1C(=O)N(C(=O)[C@]12CN(C[C@H]2c3ccc(cc3)C#N)Cc4scc(c4)C(O)=O)c5cc(Cl)cc(Cl)c5
SMILES	CACTVS	3.341	CN1C(=O)N(C(=O)[C]12CN(C[CH]2c3ccc(cc3)C#N)Cc4scc(c4)C(O)=O)c5cc(Cl)cc(Cl)c5
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CN1C(=O)N(C(=O)[C@]12C[N@](C[C@H]2c3ccc(cc3)C#N)Cc4cc(cs4)C(=O)O)c5cc(cc(c5)Cl)Cl
SMILES	OpenEye OEToolkits	1.5.0	CN1C(=O)N(C(=O)C12CN(CC2c3ccc(cc3)C#N)Cc4cc(cs4)C(=O)O)c5cc(cc(c5)Cl)Cl
InChI	InChI	1.03	InChI=1S/C26H20Cl2N4O4S/c1-30-25(36)32(20-8-18(27)7-19(28)9-20)24(35)26(30)14-31(11-21-6-17(13-37-21)23(33)34)12-22(26)16-4-2-15(10-29)3-5-16/h2-9,13,22H,11-12,14H2,1H3,(H,33,34)/t22-,26+/m0/s1
InChIKey	InChI	1.03	NXNKJLOEGWSJGI-BKMJKUGQSA-N

218853

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