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Summary Geometry Related PDB entries

P90

Summary

Name:	{4-[(2S,4E)-2-(1,3-BENZOTHIAZOL-2-YL)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-5-PHENYLPENT-4-ENYL]PHENYL}(DIFLUORO)METHYLPHOSPHONIC ACID
Formula:	C31 H25 F2 N4 O3 P S
Formal charge:	0
Formula weight:	602.591 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	[{4-[(2R,4E)-2-(1,3-benzothiazol-2-yl)-2-(1H-benzotriazol-1-yl)-5-phenylpent-4-en-1-yl]phenyl}(difluoro)methyl]phosphonic acid
OpenEye OEToolkits	1.5.0	[[4-[(E,2R)-2-(1,3-benzothiazol-2-yl)-2-(benzotriazol-1-yl)-5-phenyl-pent-4-enyl]phenyl]-difluoro-methyl]phosphonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	FC(F)(c1ccc(cc1)CC(c2nc3ccccc3s2)(n5nnc4ccccc45)C\C=C\c6ccccc6)P(=O)(O)O
SMILES_CANONICAL	CACTVS	3.341	O[P](O)(=O)C(F)(F)c1ccc(C[C@@](C\C=C\c2ccccc2)(n3nnc4ccccc34)c5sc6ccccc6n5)cc1
SMILES	CACTVS	3.341	O[P](O)(=O)C(F)(F)c1ccc(C[C](CC=Cc2ccccc2)(n3nnc4ccccc34)c5sc6ccccc6n5)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(cc1)\C=C\C[C@@](Cc2ccc(cc2)C(F)(F)P(=O)(O)O)(c3nc4ccccc4s3)n5c6ccccc6nn5
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)C=CCC(Cc2ccc(cc2)C(F)(F)P(=O)(O)O)(c3nc4ccccc4s3)n5c6ccccc6nn5
InChI	InChI	1.03	InChI=1S/C31H25F2N4O3PS/c32-31(33,41(38,39)40)24-18-16-23(17-19-24)21-30(20-8-11-22-9-2-1-3-10-22,29-34-26-13-5-7-15-28(26)42-29)37-27-14-6-4-12-25(27)35-36-37/h1-19H,20-21H2,(H2,38,39,40)/b11-8+/t30-/m1/s1
InChIKey	InChI	1.03	GBLDYRVJENYQNH-AGLOJYHOSA-N

224931

PDB entries from 2024-09-11

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