Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
N5B
N5B
Name:N-(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)BENZAMIDE
Formula:C13 H13 N3 O
SMILES:O=C(Nc1cc(nn1)C2CC2)c3ccccc3
InChi:InChI=1S/C13H13N3O/c17-13(10-4-2-1-3-5-10)14-12-8-11(15-16-12)9-6-7-9/h1-5,8-9H,6-7H2,(H2,14,15,16,17)
Definition date:2004-05-07
Last modified:2011-06-04
Identifier:N-(3-cyclopropyl-1H-pyrazol-5-yl)benzamide
N5C
N5C
Name:5-nitrocytidine 5'-(tetrahydrogen triphosphate)
Formula:C9 H15 N4 O16 P3
SMILES:O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C([N+]([O-])=O)=C1)C(O)C2O
InChi:InChI=1S/C9H15N4O16P3/c10-7-3(13(17)18)1-12(9(16)11-7)8-6(15)5(14)4(27-8)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h1,4-6,8,14-15H,2H2,(H,22,23)(H,24,25)(H2,10,11,16)(H2,19,20,21)/t4-,5-,6-,8-/m1/s1
Definition date:2007-12-28
Last modified:2011-06-04
Identifier:5-nitrocytidine 5'-(tetrahydrogen triphosphate)
N5M
N5M
Name:5-nitrocytidine 5'-(dihydrogen phosphate)
Formula:C9 H13 N4 O10 P
SMILES:[O-][N+](=O)C=1C(=NC(=O)N(C=1)C2OC(C(O)C2O)COP(=O)(O)O)N
InChi:InChI=1S/C9H13N4O10P/c10-7-3(13(17)18)1-12(9(16)11-7)8-6(15)5(14)4(23-8)2-22-24(19,20)21/h1,4-6,8,14-15H,2H2,(H2,10,11,16)(H2,19,20,21)/t4-,5-,6-,8-/m1/s1
Definition date:2007-12-28
Last modified:2011-06-04
Identifier:5-nitrocytidine 5'-(dihydrogen phosphate)
3YY
3YY
Name:(5R)-5-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]imidazolidine-2,4-dione
Formula:C18 H13 F N4 O2
SMILES:O=C4NC(=O)NC4c1cn(nc1c2ccc(F)cc2)c3ccccc3
InChi:InChI=1S/C18H13FN4O2/c19-12-8-6-11(7-9-12)15-14(16-17(24)21-18(25)20-16)10-23(22-15)13-4-2-1-3-5-13/h1-10,16H,(H2,20,21,24,25)/t16-/m1/s1
Definition date:2010-12-14
Last modified:2011-06-04
Identifier:(5R)-5-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]imidazolidine-2,4-dione
N6C
N6C
Name:1-nitrohexane
Formula:C6 H13 N O2
SMILES:[O-][N+](=O)CCCCCC
InChi:InChI=1S/C6H13NO2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3
Definition date:2008-05-30
Last modified:2011-06-04
Identifier:1-nitrohexane
N6G
N6G
Name:((2R,3S,4R,5S)-5-(2,6-DIAMINO-9H-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN PHOSPHATE
Formula:C10 H15 N6 O7 P
SMILES:O=P(O)(O)OCC3OC(n2cnc1c(nc(nc12)N)N)C(O)C3O
InChi:InChI=1S/C10H15N6O7P/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,19,20,21)(H4,11,12,14,15)/t3-,5-,6-,9-/m1/s1
Definition date:2005-10-24
Last modified:2011-06-04
Identifier:2-aminoadenosine 5'-(dihydrogen phosphate)
403
403
Name:(2R,3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide
Formula:C20 H24 Cl N3 O4 S
SMILES:O[CH]([CH](O)C(=O)N1CCN(CC1)c2ccccc2Cl)C(=O)NCCc3sccc3
InChi:InChI=1S/C20H24ClN3O4S/c21-15-5-1-2-6-16(15)23-9-11-24(12-10-23)20(28)18(26)17(25)19(27)22-8-7-14-4-3-13-29-14/h1-6,13,17-18,25-26H,7-12H2,(H,22,27)/t17-,18-/m1/s1
Definition date:2009-11-15
Last modified:2011-06-04
Identifier:(2R,3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide
N7R
N7R
Name:N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
Formula:C26 H27 F5 N6 O3
SMILES:O=C(NC2C(=O)N(CC(F)(F)F)CC(c1cccc(F)c1F)CC2)N5CCC(N4c3cccnc3NC4=O)CC5
InChi:InChI=1S/C26H27F5N6O3/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40)/t15-,19-/m1/s1
Definition date:2010-06-11
Last modified:2011-06-04
Identifier:N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
410
410
Name:4-bromo-3-(carboxymethoxy)-5-{3-[cyclohexyl(phenylcarbonyl)amino]phenyl}thiophene-2-carboxylic acid
Formula:C26 H24 Br N O6 S
SMILES:O=C(c1ccccc1)N(c2cccc(c2)c3sc(c(OCC(=O)O)c3Br)C(=O)O)C4CCCCC4
InChi:InChI=1S/C26H24BrNO6S/c27-21-22(34-15-20(29)30)24(26(32)33)35-23(21)17-10-7-13-19(14-17)28(18-11-5-2-6-12-18)25(31)16-8-3-1-4-9-16/h1,3-4,7-10,13-14,18H,2,5-6,11-12,15H2,(H,29,30)(H,32,33)
Definition date:2008-04-22
Last modified:2011-06-04
Identifier:4-bromo-3-(carboxymethoxy)-5-{3-[cyclohexyl(phenylcarbonyl)amino]phenyl}thiophene-2-carboxylic acid
411
411
Name:3-bromo-N-[4-[1-(2-carbamimidamido-2-oxo-ethyl)-5-phenyl-pyrrol-2-yl]phenyl]benzamide
Formula:C26 H22 Br N5 O2
SMILES:O=C(NC(=[N@H])N)Cn3c(ccc3c2ccc(NC(=O)c1cccc(Br)c1)cc2)c4ccccc4
InChi:InChI=1S/C26H22BrN5O2/c27-20-8-4-7-19(15-20)25(34)30-21-11-9-18(10-12-21)23-14-13-22(17-5-2-1-3-6-17)32(23)16-24(33)31-26(28)29/h1-15H,16H2,(H,30,34)(H4,28,29,31,33)
Definition date:2008-01-24
Last modified:2011-06-04
Identifier:3-bromo-N-{4-[1-(2-carbamimidamido-2-oxoethyl)-5-phenyl-1H-pyrrol-2-yl]phenyl}benzamide
412
412
Name:(R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHENETHYL)GUANIDINE
Formula:C12 H18 B N3 O3
SMILES:OCC1OB(OC1)c2ccc(cc2)CCNC(=[N@H])N
InChi:InChI=1S/C12H18BN3O3/c14-12(15)16-6-5-9-1-3-10(4-2-9)13-18-8-11(7-17)19-13/h1-4,11,17H,5-8H2,(H4,14,15,16)/t11-/m1/s1
Definition date:2005-06-02
Last modified:2011-06-04
Identifier:1-(2-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}ethyl)guanidine
414
414
Name:(5R,6R,8S)-8-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-5-CYCLOHEXYL-6-HYDROXY-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHANONAN-9-OIC ACID 6-OXIDE
Formula:C24 H31 N4 O7 P
SMILES:O=P(OC(c1cccc(NC(=[N@H])N)c1)C(=O)O)(O)C(NC(=O)OCc2ccccc2)C3CCCCC3
InChi:InChI=1S/C24H31N4O7P/c25-23(26)27-19-13-7-12-18(14-19)20(22(29)30)35-36(32,33)21(17-10-5-2-6-11-17)28-24(31)34-15-16-8-3-1-4-9-16/h1,3-4,7-9,12-14,17,20-21H,2,5-6,10-11,15H2,(H,28,31)(H,29,30)(H,32,33)(H4,25,26,27)/t20-,21+/m0/s1
Definition date:2007-04-20
Last modified:2011-06-04
Identifier:(5R,6R,8S)-8-(3-carbamimidamidophenyl)-5-cyclohexyl-6-hydroxy-3-oxo-1-phenyl-2,7-dioxa-4-aza-6-phosphanonan-9-oic acid 6-oxide
416
416
Name:(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
Formula:C15 H14 Cl F3 O3
SMILES:O=C(O)C1=Cc2c(OC1C(F)(F)F)cc(c(Cl)c2)C(C)(C)C
InChi:InChI=1S/C15H14ClF3O3/c1-14(2,3)9-6-11-7(5-10(9)16)4-8(13(20)21)12(22-11)15(17,18)19/h4-6,12H,1-3H3,(H,20,21)/t12-/m0/s1
Definition date:2010-09-13
Last modified:2011-06-04
Identifier:(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
417
417
Name:(1S,2R,5S)-5-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-2-(2,4,5-TRIFLUOROPHENYL)CYCLOHEXANAMINE
Formula:C18 H19 F6 N5
SMILES:Fc1cc(c(F)cc1F)C4CCC(N3Cc2nnc(n2CC3)C(F)(F)F)CC4N
InChi:InChI=1S/C18H19F6N5/c19-12-7-14(21)13(20)6-11(12)10-2-1-9(5-15(10)25)28-3-4-29-16(8-28)26-27-17(29)18(22,23)24/h6-7,9-10,15H,1-5,8,25H2/t9-,10+,15-/m0/s1
Definition date:2007-04-13
Last modified:2011-06-04
Identifier:(1S,2R,5S)-5-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-(2,4,5-trifluorophenyl)cyclohexanamine
419
419
Name:N-[(3aR,6S,6aS)-1-(N-methyl-L-alanyl-3-methyl-L-valyl)octahydrocyclopenta[b]pyrrol-6-yl]-2,2-diphenylacetamide
Formula:C31 H42 N4 O3
SMILES:O=C(NC(C(=O)N4C3C(NC(=O)C(c1ccccc1)c2ccccc2)CCC3CC4)C(C)(C)C)C(NC)C
InChi:InChI=1S/C31H42N4O3/c1-20(32-5)28(36)34-27(31(2,3)4)30(38)35-19-18-23-16-17-24(26(23)35)33-29(37)25(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-15,20,23-27,32H,16-19H2,1-5H3,(H,33,37)(H,34,36)/t20-,23+,24-,26-,27+/m0/s1
Definition date:2008-11-12
Last modified:2011-06-04
Identifier:N-[(3aR,6S,6aS)-1-(N-methyl-L-alanyl-3-methyl-L-valyl)octahydrocyclopenta[b]pyrrol-6-yl]-2,2-diphenylacetamide
N87
N87
Name:(1R,4R,5R)-1,4,5-trihydroxy-3-[3-(phenylcarbonyl)phenyl]cyclohex-2-ene-1-carboxylic acid
Formula:C20 H18 O6
SMILES:O=C(O)C3(O)C=C(c2cccc(C(=O)c1ccccc1)c2)C(O)C(O)C3
InChi:InChI=1S/C20H18O6/c21-16-11-20(26,19(24)25)10-15(18(16)23)13-7-4-8-14(9-13)17(22)12-5-2-1-3-6-12/h1-10,16,18,21,23,26H,11H2,(H,24,25)/t16-,18-,20+/m1/s1
Definition date:2010-06-03
Last modified:2011-06-04
Identifier:(1R,4R,5R)-3-(3-benzoylphenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid
N8C
N8C
Name:1-nitrooctane
Formula:C8 H17 N O2
SMILES:[O-][N+](=O)CCCCCCCC
InChi:InChI=1S/C8H17NO2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3
Definition date:2008-06-03
Last modified:2011-06-04
Identifier:1-nitrooctane
N8M
N8M
Name:5'-deoxy-5'-(dimethylamino)-8-methyladenosine
Formula:C13 H20 N6 O3
SMILES:n2c1c(ncnc1n(c2C)C3OC(C(O)C3O)CN(C)C)N
InChi:InChI=1S/C13H20N6O3/c1-6-17-8-11(14)15-5-16-12(8)19(6)13-10(21)9(20)7(22-13)4-18(2)3/h5,7,9-10,13,20-21H,4H2,1-3H3,(H2,14,15,16)/t7-,9-,10-,13-/m1/s1
Definition date:2009-04-15
Last modified:2011-06-04
Identifier:5'-deoxy-5'-(dimethylamino)-8-methyladenosine
422
422
Name:3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)-1H-INDAZOLE-6-CARBONITRILE
Formula:C23 H24 N6
SMILES:N#Cc1cc2c(cc1)c(nn2)c4cc3cc(ccc3n4)CN5CCC(CC5)CN
InChi:InChI=1S/C23H24N6/c24-12-15-5-7-29(8-6-15)14-17-2-4-20-18(9-17)11-22(26-20)23-19-3-1-16(13-25)10-21(19)27-28-23/h1-4,9-11,15,26H,5-8,12,14,24H2,(H,27,28)
Definition date:2006-08-07
Last modified:2011-06-04
Identifier:3-(5-{[4-(aminomethyl)piperidin-1-yl]methyl}-1H-indol-2-yl)-1H-indazole-6-carbonitrile
424
424
Name:(2S,4R)-1-[1-(4-chlorophenyl)cyclopropyl]carbonyl-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide
Formula:C25 H25 Cl2 N3 O4 S
SMILES:O=S(=O)(c1ccccc1Cl)C5CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C4(c3ccc(Cl)cc3)CC4)C5
InChi:InChI=1S/C25H25Cl2N3O4S/c26-17-7-5-16(6-8-17)25(11-12-25)23(32)30-14-18(35(33,34)21-4-2-1-3-19(21)27)13-20(30)22(31)29-24(15-28)9-10-24/h1-8,15,18,20,28H,9-14H2,(H,29,31)/b28-15+/t18-,20+/m1/s1
Definition date:2010-10-15
Last modified:2011-06-04
Identifier:(4R)-1-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-4-[(2-chlorophenyl)sulfonyl]-N-{1-[(E)-iminomethyl]cyclopropyl}-L-prolinamide
427
427
Name:(R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHENYL)GUANIDINE
Formula:C10 H14 B N3 O3
SMILES:OCC1OB(OC1)c2ccc(NC(=[N@H])N)cc2
InChi:InChI=1S/C10H14BN3O3/c12-10(13)14-8-3-1-7(2-4-8)11-16-6-9(5-15)17-11/h1-4,9,15H,5-6H2,(H4,12,13,14)/t9-/m1/s1
Definition date:2005-06-02
Last modified:2011-06-04
Identifier:1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}guanidine
42Z
42Z
Name:N-[(5,6-dichloro-1H-benzimidazol-2-yl)carbonyl]glycine
Formula:C10 H7 Cl2 N3 O3
SMILES:O=C(O)CNC(=O)c2nc1cc(Cl)c(Cl)cc1n2
InChi:InChI=1S/C10H7Cl2N3O3/c11-4-1-6-7(2-5(4)12)15-9(14-6)10(18)13-3-8(16)17/h1-2H,3H2,(H,13,18)(H,14,15)(H,16,17)
Definition date:2010-09-15
Last modified:2011-06-04
Identifier:N-[(5,6-dichloro-1H-benzimidazol-2-yl)carbonyl]glycine
NA3
NA3
Name:(3S)-3-{[(5-BROMOPYRIDIN-3-YL)CARBONYL]AMINO}-4-OXOBUTANOIC ACID
Formula:C10 H9 Br N2 O4
SMILES:O=C(c1cncc(Br)c1)NC(C=O)CC(=O)O
InChi:InChI=1S/C10H9BrN2O4/c11-7-1-6(3-12-4-7)10(17)13-8(5-14)2-9(15)16/h1,3-5,8H,2H2,(H,13,17)(H,15,16)/t8-/m0/s1
Definition date:2003-11-07
Last modified:2011-06-04
Identifier:(3S)-3-{[(5-bromopyridin-3-yl)carbonyl]amino}-4-oxobutanoic acid
NA4
NA4
Name:4-[5-(2-CARBOXY-1-FORMYL-ETHYLCARBAMOYL)-PYRIDIN-3-YL]-BENZOIC ACID
Formula:C17 H14 N2 O6
SMILES:O=C(O)CC(C=O)NC(=O)c2cncc(c1ccc(C(=O)O)cc1)c2
InChi:InChI=1S/C17H14N2O6/c20-9-14(6-15(21)22)19-16(23)13-5-12(7-18-8-13)10-1-3-11(4-2-10)17(24)25/h1-5,7-9,14H,6H2,(H,19,23)(H,21,22)(H,24,25)/t14-/m0/s1
Definition date:2003-11-19
Last modified:2011-06-04
Identifier:4-(5-{[(1S)-2-carboxy-1-formylethyl]carbamoyl}pyridin-3-yl)benzoic acid
43B
43B
Name:3-NITRO-N-{4-[2-(2-PHENYLETHYL)-1,3-BENZOTHIAZOL-5-YL]BENZOYL}-4-{[2-(PHENYLSULFANYL)ETHYL]AMINO}BENZENESULFONAMIDE
Formula:C36 H30 N4 O5 S3
SMILES:[O-][N+](=O)c2cc(ccc2NCCSc1ccccc1)S(=O)(=O)NC(=O)c6ccc(c3cc4nc(sc4cc3)CCc5ccccc5)cc6
InChi:InChI=1S/C36H30N4O5S3/c41-36(39-48(44,45)30-17-18-31(33(24-30)40(42)43)37-21-22-46-29-9-5-2-6-10-29)27-14-12-26(13-15-27)28-16-19-34-32(23-28)38-35(47-34)20-11-25-7-3-1-4-8-25/h1-10,12-19,23-24,37H,11,20-22H2,(H,39,41)
Definition date:2005-03-09
Last modified:2011-06-04
Identifier:N-[(3-nitro-4-{[2-(phenylsulfanyl)ethyl]amino}phenyl)sulfonyl]-4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]benzamide

224931

数据于2024-09-11公开中

PDB statisticsPDBj update infoContact PDBjnumon