Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
HB5
HB5
Name:(2~{S})-2-azanyl-~{N}-[(1~{R},2~{R})-1-(iminomethyl)-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropyl]-3-thiophen-2-yl-propanamide
Formula:C28 H33 N5 O3 S2
SMILES:CN1CCN(CC1)[S](=O)(=O)c2ccc(cc2)c3ccc(cc3)[CH]4C[C]4(NC(=O)[CH](N)Cc5sccc5)C=N
InChi:InChI=1S/C28H33N5O3S2/c1-32-12-14-33(15-13-32)38(35,36)24-10-8-21(9-11-24)20-4-6-22(7-5-20)25-18-28(25,19-29)31-27(34)26(30)17-23-3-2-16-37-23/h2-11,16,19,25-26,29H,12-15,17-18,30H2,1H3,(H,31,34)/b29-19+/t25-,26+,28+/m1/s1
Definition date:2018-12-03
Last modified:2019-04-19
Release date:2019-04-24
Identifier:(2~{S})-2-azanyl-~{N}-[(1~{R},2~{R})-1-(iminomethyl)-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropyl]-3-thiophen-2-yl-propanamide
HB8
HB8
Name:[7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-2-yl]-tris(oxidanyl)boranuide
Formula:C13 H17 B N O5 S
SMILES:CC(C)(C)OC(=O)Nc1cccc2cc(sc12)[B-](O)(O)O
InChi:InChI=1S/C13H17BNO5S/c1-13(2,3)20-12(16)15-9-6-4-5-8-7-10(14(17,18)19)21-11(8)9/h4-7,17-19H,1-3H3,(H,15,16)/q-1
Definition date:2018-12-04
Last modified:2019-04-19
Release date:2019-04-24
Identifier:[7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-2-yl]-tris(oxidanyl)boranuide
HCH
HCH
Name:(7-carboxy-1-benzothiophen-2-yl)-tris(oxidanyl)boranuide
Formula:C9 H8 B O5 S
SMILES:OC(=O)c1cccc2cc(sc12)[B-](O)(O)O
InChi:InChI=1S/C9H8BO5S/c11-9(12)6-3-1-2-5-4-7(10(13,14)15)16-8(5)6/h1-4,13-15H,(H,11,12)/q-1
Definition date:2018-12-03
Last modified:2019-04-19
Release date:2019-04-24
Identifier:(7-carboxy-1-benzothiophen-2-yl)-tris(oxidanyl)boranuide
JWN
JWN
Name:4-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxidanylidene-propan-2-yl]-~{N}-(6-pyridin-4-ylimidazo[1,2-a]pyridin-2-yl)benzamide
Formula:C28 H30 N6 O2
SMILES:CN1CCN(CC1)C(=O)C(C)(C)c2ccc(cc2)C(=O)Nc3cn4cc(ccc4n3)c5ccncc5
InChi:InChI=1S/C28H30N6O2/c1-28(2,27(36)33-16-14-32(3)15-17-33)23-7-4-21(5-8-23)26(35)31-24-19-34-18-22(6-9-25(34)30-24)20-10-12-29-13-11-20/h4-13,18-19H,14-17H2,1-3H3,(H,31,35)
Definition date:2019-04-05
Last modified:2019-04-19
Release date:2019-04-24
Identifier:4-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxidanylidene-propan-2-yl]-~{N}-(6-pyridin-4-ylimidazo[1,2-a]pyridin-2-yl)benzamide
EP8
EP8
Name:5-[3-(1~{H}-indol-3-yl)propoxy]-1-phenyl-pyrazole-4-carboxylic acid
Formula:C21 H19 N3 O3
SMILES:OC(=O)c1cnn(c2ccccc2)c1OCCCc3c[nH]c4ccccc34
InChi:InChI=1S/C21H19N3O3/c25-21(26)18-14-23-24(16-8-2-1-3-9-16)20(18)27-12-6-7-15-13-22-19-11-5-4-10-17(15)19/h1-5,8-11,13-14,22H,6-7,12H2,(H,25,26)
Definition date:2018-04-06
Last modified:2019-04-19
Release date:2019-04-24
Identifier:5-[3-(1~{H}-indol-3-yl)propoxy]-1-phenyl-pyrazole-4-carboxylic acid
EQQ
EQQ
Name:Ruthenium (bis-(tetraazaphenanthrene)) (11,12-dicyano-dipyridophenazine)
Formula:C40 H20 N14 Ru
SMILES:[Ru].N#Cc1cc2nc3c4cccnc4c5ncccc5c3nc2cc1C#N.c6cnc7c(ccc8nccnc78)n6.c9cnc%10c(ccc%11nccnc%10%11)n9
InChi:InChI=1S/C20H8N6.2C10H6N4.Ru/c21-9-11-7-15-16(8-12(11)10-22)26-20-14-4-2-6-24-18(14)17-13(19(20)25-15)3-1-5-23-17
Definition date:2018-04-10
Last modified:2019-04-19
Release date:2019-04-24
EU5
EU5
Name:(2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{S})-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide
Formula:C26 H36 Cl N7 O4 S
SMILES:NCc1ccc(Cl)cc1CNC(=O)[CH]2CCCN2C(=O)[CH](CCCNC(N)=N)N[S](=O)(=O)Cc3ccccc3
InChi:InChI=1S/C26H36ClN7O4S/c27-21-11-10-19(15-28)20(14-21)16-32-24(35)23-9-5-13-34(23)25(36)22(8-4-12-31-26(29)30)33-39(37,38)17-18-6-2-1-3-7-18/h1-3,6-7,10-11,14,22-23,33H,4-5,8-9,12-13,15-17,28H2,(H,32,35)(H4,29,30,31)/t22-,23-/m0/s1
Definition date:2018-04-16
Last modified:2019-04-19
Release date:2019-04-24
Identifier:(2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{S})-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide
CHL
CHL
Name:CHLOROPHYLL B
Formula:C55 H70 Mg N4 O6
SMILES:CCC1=C(C=O)C2=Cc3n4c(C=C5[CH](C)[CH](CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)C6=[N+]5[Mg]47[N]8C(=CC1=[N+]27)C(=C9C(=O)[CH](C(=O)OC)C6=C89)C)c(C)c3C=C
InChi:InChI=1S/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42
Definition date:1999-07-08
Last modified:2019-04-16
04U
04U
Name:azanylidene-[(3S,5S)-5-carboxypyrrolidin-3-yl]imino-azanium
Formula:C5 H9 N4 O2
SMILES:O=C(O)C1NCC(/N=[N+]=[N@H])C1
InChi:InChI=1S/C5H8N4O2/c6-9-8-3-1-4(5(10)11)7-2-3/h3-4,6-7H,1-2H2/p+1/t3-,4-/m0/s1
Definition date:2012-10-02
Last modified:2019-04-14
Release date:2013-03-13
Identifier:(4S)-4-triaza-1,2-dien-2-ium-1-yl-L-proline
04V
04V
Name:(2S)-pyrrolidine-2-carboximidic acid
Formula:C5 H10 N2 O
SMILES:[N@H]=C(O)C1NCCC1
InChi:InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/t4-/m0/s1
Definition date:2012-10-02
Last modified:2019-04-14
Release date:2013-03-13
Identifier:(2S)-pyrrolidine-2-carboximidic acid
YKG
YKG
Name:[(5-bromo-7-methyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
Formula:C11 H10 Br O5 P
SMILES:Cc2cc(Br)c1C(CP(=O)(O)O)=CC(=O)Oc1c2
InChi:InChI=1S/C11H10BrO5P/c1-6-2-8(12)11-7(5-18(14,15)16)4-10(13)17-9(11)3-6/h2-4H,5H2,1H3,(H2,14,15,16)
Definition date:2018-04-17
Last modified:2019-04-12
Release date:2019-04-17
Identifier:[(5-bromo-7-methyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
HJ8
HJ8
Name:(2~{S})-2-azanyl-3-(3-ethyl-5-oxidanyl-1,2,3-triazol-4-yl)propanoic acid
Formula:C7 H12 N4 O3
SMILES:CCn1nnc(O)c1C[CH](N)C(O)=O
InChi:InChI=1S/C7H12N4O3/c1-2-11-5(6(12)9-10-11)3-4(8)7(13)14/h4,12H,2-3,8H2,1H3,(H,13,14)/t4-/m0/s1
Definition date:2018-12-07
Last modified:2019-04-12
Release date:2019-04-17
Identifier:(2~{S})-2-azanyl-3-(3-ethyl-5-oxidanyl-1,2,3-triazol-4-yl)propanoic acid
HJH
HJH
Name:(2~{S})-2-azanyl-3-(2-methyl-5-oxidanyl-1,2,3-triazol-4-yl)propanoic acid
Formula:C6 H10 N4 O3
SMILES:Cn1nc(O)c(C[CH](N)C(O)=O)n1
InChi:InChI=1S/C6H10N4O3/c1-10-8-4(5(11)9-10)2-3(7)6(12)13/h3H,2,7H2,1H3,(H,9,11)(H,12,13)/t3-/m0/s1
Definition date:2018-12-10
Last modified:2019-04-12
Release date:2019-04-17
Identifier:(2~{S})-2-azanyl-3-(2-methyl-5-oxidanyl-1,2,3-triazol-4-yl)propanoic acid
YSC
YSC
Name:[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate
Formula:C18 H23 N5 O9 S
SMILES:N[CH](Cc1ccc(O)cc1)C(=O)N[S](=O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=NC3=O)N
InChi:InChI=1S/C18H23N5O9S/c19-11(7-9-1-3-10(24)4-2-9)16(27)22-33(29,30)31-8-12-14(25)15(26)17(32-12)23-6-5-13(20)21-18(23)28/h1-6,11-12,14-15,17,24-26H,7-8,19H2,(H,22,27)(H2,20,21,28)/t11-,12+,14+,15+,17+/m0/s1
Definition date:2018-08-13
Last modified:2019-04-12
Release date:2019-04-17
Identifier:[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate
YSU
YSU
Name:[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate
Formula:C18 H22 N4 O10 S
SMILES:N[CH](Cc1ccc(O)cc1)C(=O)N[S](=O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O
InChi:InChI=1S/C18H22N4O10S/c19-11(7-9-1-3-10(23)4-2-9)16(27)21-33(29,30)31-8-12-14(25)15(26)17(32-12)22-6-5-13(24)20-18(22)28/h1-6,11-12,14-15,17,23,25-26H,7-8,19H2,(H,21,27)(H,20,24,28)/t11-,12+,14+,15+,17+/m0/s1
Definition date:2018-08-10
Last modified:2019-04-12
Release date:2019-04-17
Identifier:[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate
HQ5
HQ5
Name: 5'-O-(N-(L-Leucyl)-Sulfamoyl)Cytidine
Formula:C15 H25 N5 O8 S
SMILES:CC(C)C[CH](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=NC2=O)N
InChi:InChI=1S/C15H25N5O8S/c1-7(2)5-8(16)13(23)19-29(25,26)27-6-9-11(21)12(22)14(28-9)20-4-3-10(17)18-15(20)24/h3-4,7-9,11-12,14,21-22H,5-6,16H2,1-2H3,(H,19,23)(H2,17,18,24)/t8-,9+,11+,12+,14+/m0/s1
Definition date:2018-12-14
Last modified:2019-04-12
Release date:2019-04-17
Identifier:[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate
FUJ
FUJ
Name:[(7-methoxy-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
Formula:C11 H11 O6 P
SMILES:COc1ccc2c(c1)OC(C=C2CP(O)(O)=O)=O
InChi:InChI=1S/C11H11O6P/c1-16-8-2-3-9-7(6-18(13,14)15)4-11(12)17-10(9)5-8/h2-5H,6H2,1H3,(H2,13,14,15)
Definition date:2018-04-17
Last modified:2019-04-12
Release date:2019-04-17
Identifier:[(7-methoxy-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
FVP
FVP
Name:2-aminoethyl 5-{[(4-cyclohexyl-1H-1,2,3-triazol-1-yl)acetyl]amino}-3,5,9-trideoxy-9-[(4-hydroxy-3,5-dimethylbenzene-1-carbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside
Formula:C42 H64 N6 O20
SMILES:C6CCCC(c5cn(CC(NC2C(C(C(O)CNC(c1cc(c(c(c1)C)O)C)=O)O)OC(CC2O)(C(O)=O)OCC3C(C(C(C(O3)OC4C(O)C(C(OC4CO)OCCN)O)O)O)O)=O)nn5)C6
InChi:InChI=1S/C42H64N6O20/c1-18-10-21(11-19(2)29(18)53)38(60)44-13-24(51)30(54)37-28(45-27(52)15-48-14-22(46-47-48)20-6-4-3-5-7-20)23(50)12-42(68-37,41(61)62)64-17-26-31(55)32(56)34(58)40(66-26)67-36-25(16-49)65-39(63-9-8-43)35(59)33(36)57/h10-11,14,20,23-26,28,30-37,39-40,49-51,53-59H,3-9,12-13,15-17,43H2,1-2H3,(H,44,60)(H,45,52)(H,61,62)/t23-,24+,25+,26+,28+,30+,31-,32-,33+,34+,35+,36+,37+,39+,40-,42+/m0/s1
Definition date:2018-04-20
Last modified:2019-04-12
Release date:2019-04-17
Identifier:2-aminoethyl 5-{[(4-cyclohexyl-1H-1,2,3-triazol-1-yl)acetyl]amino}-3,5,9-trideoxy-9-[(4-hydroxy-3,5-dimethylbenzene-1-carbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside
FYS
FYS
Name:4,4',4''-[(2R)-butane-1,1,2-triyl]triphenol
Formula:C22 H22 O3
SMILES:CCC(c1ccc(O)cc1)C(c2ccc(O)cc2)c3ccc(cc3)O
InChi:InChI=1S/C22H22O3/c1-2-21(15-3-9-18(23)10-4-15)22(16-5-11-19(24)12-6-16)17-7-13-20(25)14-8-17/h3-14,21-25H,2H2,1H3/t21-/m0/s1
Definition date:2018-04-25
Last modified:2019-04-12
Release date:2019-04-17
Identifier:4,4',4''-[(2R)-butane-1,1,2-triyl]triphenol
GE5
GE5
Name:3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-[(~{E})-phenyldiazenyl]-1,3-thiazol-5-yl]pyridin-2-yl]propanamide
Formula:C31 H26 F N5 O3 S
SMILES:COc1ccc(OC)c(CCC(=O)Nc2cc(ccn2)c3sc(N=Nc4ccccc4)nc3c5ccc(F)cc5)c1
InChi:InChI=1S/C31H26FN5O3S/c1-39-25-13-14-26(40-2)21(18-25)10-15-28(38)34-27-19-22(16-17-33-27)30-29(20-8-11-23(32)12-9-20)35-31(41-30)37-36-24-6-4-3-5-7-24/h3-9,11-14,16-19H,10,15H2,1-2H3,(H,33,34,38)/b37-36+
Definition date:2018-09-13
Last modified:2019-04-12
Release date:2019-04-17
Identifier:3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-[(~{E})-phenyldiazenyl]-1,3-thiazol-5-yl]pyridin-2-yl]propanamide
GEW
GEW
Name:3-(2,5-dimethoxyphenyl)-~{N}-[4-[5-(4-fluorophenyl)-2-[(~{E})-(4-fluorophenyl)diazenyl]-3-methyl-imidazol-4-yl]pyridin-2-yl]propanamide
Formula:C32 H28 F2 N6 O3
SMILES:COc1ccc(OC)c(CCC(=O)Nc2cc(ccn2)c3n(C)c(N=Nc4ccc(F)cc4)nc3c5ccc(F)cc5)c1
InChi:InChI=1S/C32H28F2N6O3/c1-40-31(30(20-4-7-23(33)8-5-20)37-32(40)39-38-25-11-9-24(34)10-12-25)22-16-17-35-28(19-22)36-29(41)15-6-21-18-26(42-2)13-14-27(21)43-3/h4-5,7-14,16-19H,6,15H2,1-3H3,(H,35,36,41)/b39-38+
Definition date:2018-09-13
Last modified:2019-04-12
Release date:2019-04-17
Identifier:3-(2,5-dimethoxyphenyl)-~{N}-[4-[5-(4-fluorophenyl)-2-[(~{E})-(4-fluorophenyl)diazenyl]-3-methyl-imidazol-4-yl]pyridin-2-yl]propanamide
HZD
HZD
Name:4-[(3-{2,16-dioxo-20-[(3aR,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-1,3-benzothiazol-3-ium-2-yl)methyl]-1-methylquinolin-1-ium
Formula:C38 H50 N6 O6 S2
SMILES:C(NCCOCCOCCOCCNC(CCCCC1SCC2NC(=O)NC12)=O)(C[n+]6c(Cc3cc[n+](C)c4c3cccc4)sc5c6cccc5)=O
InChi:InChI=1S/C38H48N6O6S2/c1-43-17-14-27(28-8-2-3-9-30(28)43)24-36-44(31-10-4-5-11-32(31)52-36)25-35(46)40-16-19-49-21-23-50-22-20-48-18-15-39-34(45)13-7-6-12-33-37-29(26-51-33)41-38(47)42-37/h2-5,8-11,14,17,29,33,37H,6-7,12-13,15-16,18-26H2,1H3,(H2-2,39,40,41,42,45,46,47)/p+2/t29-,33-,37-/m1/s1
Definition date:2018-07-31
Last modified:2019-04-12
Release date:2019-04-17
Identifier:4-[(3-{2,16-dioxo-20-[(3aR,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-1,3-benzothiazol-3-ium-2-yl)methyl]-1-methylquinolin-1-ium
HZG
HZG
Name:1-methyl-4-{[3-(2-oxopropyl)-1,3-benzothiazol-3-ium-2-yl]methyl}quinolin-1-ium
Formula:C21 H20 N2 O S
SMILES:c3cc(Cc1[n+](CC(C)=O)c2c(s1)cccc2)c4c([n+]3C)cccc4
InChi:InChI=1S/C21H20N2OS/c1-15(24)14-23-19-9-5-6-10-20(19)25-21(23)13-16-11-12-22(2)18-8-4-3-7-17(16)18/h3-12H,13-14H2,1-2H3/q+2
Definition date:2018-07-31
Last modified:2019-04-12
Release date:2019-04-17
Identifier:1-methyl-4-{[3-(2-oxopropyl)-1,3-benzothiazol-3-ium-2-yl]methyl}quinolin-1-ium
KQP
KQP
Name:1-[5-chloro-4'-(2-hydroxypropan-2-yl)[1,1'-biphenyl]-3-yl]cyclobutane-1-carboximidamide
Formula:C20 H23 Cl N2 O
SMILES:c3c(C(C)(C)O)ccc(c1cc(cc(c1)Cl)C2(CCC2)C(=N)N)c3
InChi:InChI=1S/C20H23ClN2O/c1-19(2,24)15-6-4-13(5-7-15)14-10-16(12-17(21)11-14)20(18(22)23)8-3-9-20/h4-7,10-12,24H,3,8-9H2,1-2H3,(H3,22,23)
Definition date:2019-01-07
Last modified:2019-04-12
Release date:2019-04-17
Identifier:1-[5-chloro-4'-(2-hydroxypropan-2-yl)[1,1'-biphenyl]-3-yl]cyclobutane-1-carboximidamide
N1G
N1G
Name:1,5-diphenyl-N-(1H-tetrazol-5-yl)-1H-pyrazole-3-carboxamide
Formula:C17 H13 N7 O
SMILES:C(Nc1nnnn1)(c4cc(c2ccccc2)n(c3ccccc3)n4)=O
InChi:InChI=1S/C17H13N7O/c25-16(18-17-19-22-23-20-17)14-11-15(12-7-3-1-4-8-12)24(21-14)13-9-5-2-6-10-13/h1-11H,(H2,18,19,20,22,23,25)
Definition date:2018-09-06
Last modified:2019-04-12
Release date:2019-04-17
Identifier:1,5-diphenyl-N-(1H-tetrazol-5-yl)-1H-pyrazole-3-carboxamide

225681

PDB entries from 2024-10-02

PDB statisticsPDBj update infoContact PDBjnumon