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RR5
RR5
Name:(2~{S})-2-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethyl-2-oxidanylidene-3,10-diazabicyclo[4.3.1]decan-3-yl]propanoic acid
Formula:C19 H24 Cl2 N2 O5 S
SMILES:CC[CH]1CN([CH](C)C(O)=O)C(=O)[CH]2CCC[CH]1N2[S](=O)(=O)c3cc(Cl)cc(Cl)c3
InChi:InChI=1S/C19H24Cl2N2O5S/c1-3-12-10-22(11(2)19(25)26)18(24)17-6-4-5-16(12)23(17)29(27,28)15-8-13(20)7-14(21)9-15/h7-9,11-12,16-17H,3-6,10H2,1-2H3,(H,25,26)/t11-,12-,16+,17-/m0/s1
Synonyms:(2S)-2-((1S,5R,6R)-10-((3,5-dichlorophenyl)sulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)propanoic acid
Definition date:2020-10-20
Last modified:2021-10-29
Release date:2021-11-03
Identifier:(2~{S})-2-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethyl-2-oxidanylidene-3,10-diazabicyclo[4.3.1]decan-3-yl]propanoic acid
6IX
6IX
Name:(2~{S})-~{N}-[(2~{S})-1-(~{tert}-butylamino)-1-oxidanylidene-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-~{tert}-butylphenyl)methyl-methyl-amino]-4-methyl-pentanamide
Formula:C38 H53 N3 O3
SMILES:CC(C)C[CH](N(C)Cc1ccc(cc1)C(C)(C)C)C(=O)N[CH](Cc2ccc(OCc3ccccc3)cc2)C(=O)NC(C)(C)C
InChi:InChI=1S/C38H53N3O3/c1-27(2)23-34(41(9)25-29-15-19-31(20-16-29)37(3,4)5)36(43)39-33(35(42)40-38(6,7)8)24-28-17-21-32(22-18-28)44-26-30-13-11-10-12-14-30/h10-22,27,33-34H,23-26H2,1-9H3,(H,39,43)(H,40,42)/t33-,34-/m0/s1
Definition date:2021-09-21
Last modified:2021-10-29
Release date:2021-11-03
Identifier:(2~{S})-~{N}-[(2~{S})-1-(~{tert}-butylamino)-1-oxidanylidene-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-~{tert}-butylphenyl)methyl-methyl-amino]-4-methyl-pentanamide
5H0
5H0
Name:(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate
Formula:C22 H26 N2 O4 S
SMILES:CN(C)CCN1c2ccccc2SC(C(OC(C)=O)C1=O)c1ccc(OC)cc1
InChi:InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m0/s1
Definition date:2021-07-19
Last modified:2021-10-29
Release date:2021-11-03
Identifier:(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate
5I4
5I4
Name:~{N}-[3-[5-(2-azanylpyrimidin-4-yl)-2-[(3~{S})-morpholin-3-yl]-1,3-thiazol-4-yl]-2-fluoranyl-phenyl]-2,5-bis(fluoranyl)benzenesulfonamide
Formula:C23 H19 F3 N6 O3 S2
SMILES:Nc1nccc(n1)c2sc(nc2c3cccc(N[S](=O)(=O)c4cc(F)ccc4F)c3F)[CH]5COCCN5
InChi:InChI=1S/C23H19F3N6O3S2/c24-12-4-5-14(25)18(10-12)37(33,34)32-15-3-1-2-13(19(15)26)20-21(16-6-7-29-23(27)30-16)36-22(31-20)17-11-35-9-8-28-17/h1-7,10,17,28,32H,8-9,11H2,(H2,27,29,30)/t17-/m0/s1
Definition date:2021-07-09
Last modified:2021-10-29
Release date:2021-11-03
Identifier:~{N}-[3-[5-(2-azanylpyrimidin-4-yl)-2-[(3~{S})-morpholin-3-yl]-1,3-thiazol-4-yl]-2-fluoranyl-phenyl]-2,5-bis(fluoranyl)benzenesulfonamide
SK5
SK5
Name:(E)-3-phenyl-1-(4-(trifluoromethyl)phenyl)prop-2-en-1-one
Formula:C16 H11 F3 O
SMILES:FC(F)(F)c1ccc(cc1)C(=O)C=Cc2ccccc2
InChi:InChI=1S/C16H11F3O/c17-16(18,19)14-9-7-13(8-10-14)15(20)11-6-12-4-2-1-3-5-12/h1-11H/b11-6+
Synonyms:(~{E})-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
Definition date:2020-11-23
Last modified:2021-10-29
Release date:2021-11-03
Identifier:(~{E})-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SKB
SKB
Name:(E)-3-phenyl-1-(3-(trifluoromethyl)phenyl)prop-2-en-1-one
Formula:C16 H11 F3 O
SMILES:FC(F)(F)c1cccc(c1)C(=O)C=Cc2ccccc2
InChi:InChI=1S/C16H11F3O/c17-16(18,19)14-8-4-7-13(11-14)15(20)10-9-12-5-2-1-3-6-12/h1-11H/b10-9+
Synonyms:(~{E})-3-phenyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
Definition date:2020-11-23
Last modified:2021-10-29
Release date:2021-11-03
Identifier:(~{E})-3-phenyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
JBU
JBU
Name:(4R,5R)-4,5,6-tris(oxidanyl)-2-oxidanylidene-hexanoic acid
Formula:C6 H10 O6
SMILES:OC[CH](O)[CH](O)CC(=O)C(O)=O
InChi:InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5-/m1/s1
Definition date:2021-05-13
Last modified:2021-10-29
Release date:2021-11-03
Identifier:(4~{R},5~{R})-4,5,6-tris(oxidanyl)-2-oxidanylidene-hexanoic acid
PG1
PG1
Name:PENICILLIN G ACYL-SERINE
Formula:C19 H23 N3 O7 S
SMILES:O=C(NC(C(=O)OCC(C([O-])=O)N)C1SC(C(N1)C([O-])=O)(C)C)Cc2ccccc2
InChi:InChI=1S/C19H25N3O7S/c1-19(2)14(17(26)27)22-15(30-19)13(18(28)29-9-11(20)16(24)25)21-12(23)8-10-6-4-3-5-7-10/h3-7,11,13-15,22H,8-9,20H2,1-2H3,(H,21,23)(H,24,25)(H,26,27)/p-2/t11-,13-,14-,15+/m0/s1
Definition date:2002-10-07
Last modified:2021-10-28
Identifier:(2R,4S)-2-{(1R)-2-[(2S)-2-amino-2-carboxylatoethoxy]-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylate
98
98
Name:(4R)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
Formula:C10 H12 N2 O
SMILES:CC1Nc2c(NC(C1)=O)cccc2
InChi:InChI=1S/C10H12N2O/c1-7-6-10(13)12-9-5-3-2-4-8(9)11-7/h2-5,7,11H,6H2,1H3,(H,12,13)/t7-/m1/s1
Definition date:2015-03-12
Last modified:2021-10-26
Release date:2016-04-20
Identifier:(4R)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
986
986
Name:(4R)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
Formula:C10 H12 N2 O
SMILES:CC1Nc2c(NC(C1)=O)cccc2
InChi:InChI=1S/C10H12N2O/c1-7-6-10(13)12-9-5-3-2-4-8(9)11-7/h2-5,7,11H,6H2,1H3,(H,12,13)/t7-/m1/s1
Definition date:2015-03-12
Last modified:2021-10-26
Release date:2016-04-20
Identifier:(4R)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
ZHJ
ZHJ
Name:5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-phenyl-1,6-dihydropyrimidine-4-carboxamide
Formula:C20 H19 N3 O5
SMILES:OC1=C(N=C(NC1=O)c1ccccc1)C(=O)NCCc1ccc(O)c(OC)c1
InChi:InChI=1S/C20H19N3O5/c1-28-15-11-12(7-8-14(15)24)9-10-21-19(26)16-17(25)20(27)23-18(22-16)13-5-3-2-4-6-13/h2-8,11,24-25H,9-10H2,1H3,(H,21,26)(H,22,23,27)
Definition date:2021-04-28
Last modified:2021-10-22
Release date:2021-10-27
Identifier:5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-phenyl-1,6-dihydropyrimidine-4-carboxamide
UT5
UT5
Name:N-((1R,3R)-3-(7-(4-fluoro-2-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-yl)cyclopentyl)acetamide
Formula:C20 H21 F N4 O2
SMILES:COc1cc(F)ccc1c2ccnc3nc([nH]c23)[CH]4CC[CH](C4)NC(C)=O
InChi:InChI=1S/C20H21FN4O2/c1-11(26)23-14-5-3-12(9-14)19-24-18-16(7-8-22-20(18)25-19)15-6-4-13(21)10-17(15)27-2/h4,6-8,10,12,14H,3,5,9H2,1-2H3,(H,23,26)(H,22,24,25)/t12-,14-/m1/s1
Synonyms:~{N}-[(1~{R},3~{R})-3-[7-(4-fluoranyl-2-methoxy-phenyl)-1~{H}-imidazo[4,5-b]pyridin-2-yl]cyclopentyl]ethanamide
Definition date:2021-03-17
Last modified:2021-10-22
Release date:2021-10-27
Identifier:~{N}-[(1~{R},3~{R})-3-[7-(4-fluoranyl-2-methoxy-phenyl)-1~{H}-imidazo[4,5-b]pyridin-2-yl]cyclopentyl]ethanamide
UZW
UZW
Name:~{N}-oxidanyl-4-[(5-thiophen-2-yl-1,2,3,4-tetrazol-1-yl)methyl]benzamide
Formula:C13 H11 N5 O2 S
SMILES:ONC(=O)c1ccc(Cn2nnnc2c3sccc3)cc1
InChi:InChI=1S/C13H11N5O2S/c19-13(15-20)10-5-3-9(4-6-10)8-18-12(14-16-17-18)11-2-1-7-21-11/h1-7,20H,8H2,(H,15,19)
Definition date:2021-03-31
Last modified:2021-10-22
Release date:2021-10-27
Identifier:~{N}-oxidanyl-4-[(5-thiophen-2-yl-1,2,3,4-tetrazol-1-yl)methyl]benzamide
V05
V05
Name:3,5-bis(fluoranyl)-~{N}-oxidanyl-4-[(5-pyrimidin-2-yl-1,2,3,4-tetrazol-2-yl)methyl]benzamide
Formula:C13 H9 F2 N7 O2
SMILES:ONC(=O)c1cc(F)c(Cn2nnc(n2)c3ncccn3)c(F)c1
InChi:InChI=1S/C13H9F2N7O2/c14-9-4-7(13(23)20-24)5-10(15)8(9)6-22-19-12(18-21-22)11-16-2-1-3-17-11/h1-5,24H,6H2,(H,20,23)
Definition date:2021-03-31
Last modified:2021-10-22
Release date:2021-10-27
Identifier:3,5-bis(fluoranyl)-~{N}-oxidanyl-4-[(5-pyrimidin-2-yl-1,2,3,4-tetrazol-2-yl)methyl]benzamide
HF6
HF6
Name:methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Formula:C10 H10 O3
SMILES:COC(=O)C=Cc1ccc(O)cc1
InChi:InChI=1S/C10H10O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7,11H,1H3/b7-4+
Definition date:2020-12-23
Last modified:2021-10-22
Release date:2021-10-27
Identifier:methyl (~{E})-3-(4-hydroxyphenyl)prop-2-enoate
HF9
HF9
Name:methyl 2,4-bis(oxidanyl)benzoate
Formula:C8 H8 O4
SMILES:COC(=O)c1ccc(O)cc1O
InChi:InChI=1S/C8H8O4/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,9-10H,1H3
Definition date:2020-12-24
Last modified:2021-10-22
Release date:2021-10-27
Identifier:methyl 2,4-bis(oxidanyl)benzoate
HFC
HFC
Name:6,7-bis(oxidanyl)chromen-2-one
Formula:C9 H6 O4
SMILES:Oc1cc2OC(=O)C=Cc2cc1O
InChi:InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H
Definition date:2020-12-24
Last modified:2021-10-22
Release date:2021-10-27
Identifier:6,7-bis(oxidanyl)chromen-2-one
HFO
HFO
Name:1-[3,4-bis(oxidanyl)phenyl]ethanone
Formula:C8 H8 O3
SMILES:CC(=O)c1ccc(O)c(O)c1
InChi:InChI=1S/C8H8O3/c1-5(9)6-2-3-7(10)8(11)4-6/h2-4,10-11H,1H3
Definition date:2020-12-24
Last modified:2021-10-22
Release date:2021-10-27
Identifier:1-[3,4-bis(oxidanyl)phenyl]ethanone
XES
XES
Name:{(1R,2R)-2-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]cyclopentyl}propanedioic acid
Formula:C16 H16 N4 O5
SMILES:C(C1CCCC1C(C(O)=O)C(O)=O)(c2ccc(cc2)c3nnnn3)=O
InChi:InChI=1S/C16H16N4O5/c21-13(8-4-6-9(7-5-8)14-17-19-20-18-14)11-3-1-2-10(11)12(15(22)23)16(24)25/h4-7,10-12H,1-3H2,(H,22,23)(H,24,25)(H,17,18,19,20)/t10-,11-/m1/s1
Definition date:2020-12-15
Last modified:2021-10-22
Release date:2021-10-27
Identifier:{(1R,2R)-2-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]cyclopentyl}propanedioic acid
XQJ
XQJ
Name:1-iodo-3-methylbenzene
Formula:C7 H7 I
SMILES:Cc1cc(ccc1)I
InChi:InChI=1S/C7H7I/c1-6-3-2-4-7(8)5-6/h2-5H,1H3
Synonyms:3-iodotoluene
Definition date:2021-01-03
Last modified:2021-10-22
Release date:2021-10-27
Identifier:1-iodo-3-methylbenzene
XQM
XQM
Name:1-iodo-4-methylbenzene
Formula:C7 H7 I
SMILES:Cc1ccc(I)cc1
InChi:InChI=1S/C7H7I/c1-6-2-4-7(8)5-3-6/h2-5H,1H3
Synonyms:4-iodotoluene
Definition date:2021-01-03
Last modified:2021-10-22
Release date:2021-10-27
Identifier:1-iodo-4-methylbenzene
33I
33I
Name:6-(4-amino-4-methylpiperidin-1-yl)-3-(3-chlorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
Formula:C17 H19 Cl N6 O
SMILES:CC1(N)CCN(CC1)C1=Nc2[NH]nc(c2C(=O)N1)c1cccc(Cl)c1
InChi:InChI=1S/C17H19ClN6O/c1-17(19)5-7-24(8-6-17)16-20-14-12(15(25)21-16)13(22-23-14)10-3-2-4-11(18)9-10/h2-4,9H,5-8,19H2,1H3,(H2,20,21,22,23,25)
Definition date:2021-06-30
Last modified:2021-10-22
Release date:2021-10-27
Identifier:6-(4-amino-4-methylpiperidin-1-yl)-3-(3-chlorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
37I
37I
Name:4-[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-N-methylpyridin-2-amine
Formula:C17 H21 Cl N8
SMILES:CC1(N)CCN(CC1)c1nc2[NH]nc(c2nc1)c1ccnc(NC)c1Cl
InChi:InChI=1S/C17H21ClN8/c1-17(19)4-7-26(8-5-17)11-9-22-14-13(24-25-16(14)23-11)10-3-6-21-15(20-2)12(10)18/h3,6,9H,4-5,7-8,19H2,1-2H3,(H,20,21)(H,23,24,25)
Definition date:2021-06-30
Last modified:2021-10-22
Release date:2021-10-27
Identifier:4-[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-N-methylpyridin-2-amine
7R3
7R3
Name:(2S,3R,4R,5S,6R)-2-[4-chloranyl-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
Formula:C23 H27 Cl O7
SMILES:OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2ccc(Cl)c(Cc3ccc(O[CH]4CCOC4)cc3)c2
InChi:InChI=1S/C23H27ClO7/c24-18-6-3-14(23-22(28)21(27)20(26)19(11-25)31-23)10-15(18)9-13-1-4-16(5-2-13)30-17-7-8-29-12-17/h1-6,10,17,19-23,25-28H,7-9,11-12H2/t17-,19+,20+,21-,22+,23-/m0/s1
Synonyms:Empagliflozin
Definition date:2021-10-14
Last modified:2021-10-22
Release date:2021-10-27
Identifier:(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[4-chloranyl-3-[[4-[(3~{S})-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
DRG
DRG
Name:5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE
Formula:C12 H11 N3
SMILES:n1nc(N)cc3c1c2ccccc2CC3
InChi:InChI=1S/C12H11N3/c13-11-7-9-6-5-8-3-1-2-4-10(8)12(9)15-14-11/h1-4,7H,5-6H2,(H2,13,14)
Definition date:2003-04-24
Last modified:2021-10-22
Identifier:5,6-dihydrobenzo[h]cinnolin-3-amine

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數據於2025-04-16公開中

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